86
Coordinates from ORCA-job orca E -6451.467206086270
  N      -1.583629      0.882658      5.460909
  Mo     -2.756299      2.361708      4.867536
  N      -4.319878      2.056199      5.957574
  C      -4.254774      2.345375      7.372497
  C      -2.807657      2.198833      7.846035
  N      -1.905561      2.894991      6.916079
  C      -0.537758      2.374824      7.012979
  C      -0.493710      0.980578      6.389910
  C      -1.882484      4.345903      7.166458
  C      -1.891838      4.998907      5.777270
  N      -2.948631      4.325671      5.065389
  H       0.475785      0.819781      5.887571
  H      -0.586470      0.199168      7.162807
  H       0.112812      3.047232      6.448138
  H      -0.204104      2.352506      8.058331
  H      -2.047187      6.082357      5.844125
  H      -0.932438      4.830528      5.274106
  H      -2.795143      4.639489      7.689927
  H      -1.017862      4.634953      7.771126
  H      -4.877595      1.649476      7.951658
  H      -4.632468      3.364539      7.568540
  H      -2.569468      1.133535      7.823620
  H      -2.681825      2.577882      8.867927
  C      -3.723717     -6.546309      3.368110
  C      -2.862558     -5.324042      3.489079
  O      -1.716302     -5.374167      3.895306
  C      -3.490015     -4.024297      3.126538
  C      -4.644514     -3.924137      2.342382
  C      -5.173736     -2.676309      2.061170
  C      -4.573737     -1.546596      2.572106
  F      -5.143342     -0.345808      2.285623
  C      -3.415444     -1.595641      3.374181
  C      -2.857210     -0.400118      3.961191
  O      -3.277788      0.743343      3.658237
  C      -1.701959     -0.438064      4.916282
  C      -2.893256     -2.872902      3.617538
  C      -5.436611     12.044887      2.478497
  C      -4.778198     10.695374      2.372841
  O      -3.933095     10.461123      1.525830
  C      -5.198862      9.658165      3.347450
  C      -6.130393      9.896156      4.370507
  C      -6.480634      8.870503      5.231167
  C      -5.900814      7.626440      5.098700
  F      -6.321118      6.647312      5.943181
  C      -4.945779      7.344609      4.103921
  C      -4.276717      6.062521      3.910320
  O      -3.770303      5.765597      2.818889
  C      -4.176184      5.085740      5.085205
  C      -4.638664      8.394570      3.231112
  C      -8.237472     -5.546571      4.337866
  C      -7.143544     -4.619197      4.795708
  O      -6.065884     -5.049954      5.176512
  C      -7.425948     -3.167716      4.759552
  C      -8.653988     -2.635389      4.333311
  C      -8.833117     -1.265512      4.313447
  C      -7.812978     -0.423094      4.709041
  F      -8.065677      0.912549      4.649953
  C      -6.567280     -0.905534      5.145794
  C      -5.417163     -0.095668      5.561083
  O      -4.345050     -0.621052      5.852846
  C      -5.549093      1.426875      5.571448
  C      -6.422097     -2.296720      5.156531
  H      -3.186502     -7.411889      3.747244
  H      -4.630125     -6.386468      3.949491
  H      -3.996161     -6.717618      2.329836
  H      -5.120611     -4.802197      1.941760
  H      -6.058730     -2.568841      1.453019
  H      -0.781718     -0.739526      4.377901
  H      -1.882013     -1.173606      5.714041
  H      -2.003972     -2.984873      4.217297
  H      -5.220750     12.487580      3.448492
  H      -6.514266     11.943940      2.371854
  H      -5.053749     12.693210      1.694207
  H      -6.586092     10.863079      4.494596
  H      -7.211394      9.022918      6.010433
  H      -4.262321      5.648349      6.023604
  H      -5.035964      4.404197      5.026590
  H      -3.921194      8.209154      2.444128
  H      -9.120816     -5.414576      4.958463
  H      -7.895377     -6.575658      4.415899
  H      -8.502737     -5.329552      3.305882
  H      -9.460801     -3.274294      4.018891
  H      -9.765361     -0.830042      3.987595
  H      -6.386994      1.711064      6.226581
  H      -5.812596      1.723823      4.549303
  H      -5.475186     -2.704518      5.481605
86
Coordinates from ORCA-job orca E -6451.482245788858
  N      -1.549382      0.887960      5.474843
  Mo     -2.714862      2.387563      4.912945
  N      -4.308710      2.058224      5.963071
  C      -4.266539      2.338811      7.391047
  C      -2.831544      2.175302      7.891198
  N      -1.900051      2.881465      6.982188
  C      -0.527040      2.345887      7.089181
  C      -0.474359      0.963166      6.435348
  C      -1.875070      4.343204      7.247480
  C      -1.843387      5.012936      5.867325
  N      -2.895609      4.353226      5.117231
  H       0.508210      0.814575      5.951229
  H      -0.581938      0.160297      7.190067
  H       0.136316      3.031218      6.547369
  H      -0.209368      2.305099      8.143372
  H      -1.991550      6.101438      5.941133
  H      -0.866797      4.844136      5.388701
  H      -2.800599      4.635452      7.757749
  H      -1.019131      4.618468      7.879742
  H      -4.901571      1.636574      7.954045
  H      -4.646763      3.359591      7.593970
  H      -2.596290      1.106161      7.860302
  H      -2.719660      2.542026      8.923967
  C      -3.956192     -6.435376      3.254065
  C      -3.014723     -5.266394      3.385063
  O      -1.882753     -5.385268      3.839082
  C      -3.552070     -3.931920      2.985377
  C      -4.675799     -3.786532      2.156219
  C      -5.145696     -2.515099      1.850919
  C      -4.523380     -1.406782      2.391889
  F      -5.051115     -0.192913      2.087622
  C      -3.391499     -1.499152      3.242376
  C      -2.815366     -0.338750      3.885132
  O      -3.217778      0.836761      3.624350
  C      -1.681911     -0.422471      4.870828
  C      -2.921391     -2.800157      3.495229
  C      -5.437158     12.079973      2.430234
  C      -4.747382     10.737149      2.355465
  O      -3.858207     10.522307      1.540038
  C      -5.187985      9.680868      3.314410
  C      -6.170462      9.900503      4.299886
  C      -6.539378      8.864826      5.150753
  C      -5.925033      7.629294      5.040183
  F      -6.361045      6.640554      5.866330
  C      -4.921155      7.363175      4.085069
  C      -4.211225      6.083538      3.918006
  O      -3.658175      5.801079      2.850605
  C      -4.133236      5.101424      5.098127
  C      -4.596423      8.422499      3.222394
  C      -8.146976     -5.706500      4.592530
  C      -7.089769     -4.732314      5.060090
  O      -6.027490     -5.134283      5.530912
  C      -7.385030     -3.278778      4.916206
  C      -8.595347     -2.793352      4.377590
  C      -8.791298     -1.423477      4.250453
  C      -7.801995     -0.538010      4.649073
  F      -8.062706      0.786973      4.478035
  C      -6.575087     -0.968096      5.196916
  C      -5.442612     -0.121096      5.623822
  O      -4.400529     -0.649410      6.027797
  C      -5.537021      1.415313      5.544191
  C      -6.416590     -2.360641      5.315239
  H      -3.488222     -7.333423      3.666179
  H      -4.879720     -6.200968      3.806262
  H      -4.211364     -6.609325      2.202089
  H      -5.179394     -4.654320      1.741616
  H      -6.011227     -2.371805      1.208174
  H      -0.751338     -0.717026      4.342062
  H      -1.886658     -1.189462      5.637897
  H      -2.057942     -2.949424      4.138816
  H      -5.274570     12.533252      3.415540
  H      -6.516497     11.962311      2.277990
  H      -5.029887     12.738065      1.658250
  H      -6.653978     10.867043      4.403712
  H      -7.311936      9.002343      5.904082
  H      -4.264155      5.655596      6.040442
  H      -4.984272      4.405567      5.003261
  H      -3.837998      8.249422      2.461529
  H      -9.078209     -5.551390      5.150218
  H      -7.795785     -6.729021      4.754678
  H      -8.356608     -5.556550      3.526775
  H      -9.379160     -3.471659      4.054602
  H      -9.712848     -1.022574      3.833945
  H      -6.396442      1.733525      6.156768
  H      -5.761389      1.690403      4.501529
  H      -5.479572     -2.731105      5.725257
86
Coordinates from ORCA-job orca E -6451.489257571567
  N      -1.456197      0.880154      5.483193
  Mo     -2.664746      2.375023      4.999386
  N      -4.240203      2.041788      6.080041
  C      -4.144749      2.311802      7.518546
  C      -2.695998      2.148476      7.973895
  N      -1.785640      2.866541      7.031196
  C      -0.397536      2.332370      7.084543
  C      -0.350671      0.956524      6.417257
  C      -1.754992      4.344521      7.281685
  C      -1.746375      5.006016      5.898140
  N      -2.824167      4.346731      5.167141
  H       0.621777      0.825461      5.906031
  H      -0.425766      0.142250      7.168129
  H       0.239828      3.032732      6.524664
  H      -0.042601      2.292851      8.130135
  H      -1.887000      6.099525      5.964715
  H      -0.775136      4.831407      5.404024
  H      -2.669401      4.637076      7.817831
  H      -0.880878      4.618279      7.897152
  H      -4.764199      1.606948      8.099314
  H      -4.515299      3.334094      7.742452
  H      -2.450958      1.079084      7.932079
  H      -2.549321      2.513170      9.006785
  C      -3.761968     -6.492754      3.380055
  C      -2.877955     -5.266180      3.453192
  O      -1.708827     -5.333541      3.836378
  C      -3.492513     -3.949322      3.080312
  C      -4.675231     -3.849803      2.319716
  C      -5.202492     -2.590837      2.020696
  C      -4.580493     -1.450043      2.505275
  F      -5.165913     -0.263758      2.206684
  C      -3.394324     -1.494357      3.296718
  C      -2.794132     -0.334478      3.912853
  O      -3.215296      0.866162      3.699796
  C      -1.621412     -0.425878      4.852045
  C      -2.871458     -2.785022      3.538073
  C      -5.633870     11.982289      2.320044
  C      -4.896715     10.657954      2.276662
  O      -3.996627     10.460266      1.461133
  C      -5.297661      9.596888      3.258735
  C      -6.290813      9.803018      4.242057
  C      -6.625845      8.771845      5.121154
  C      -5.962418      7.554758      5.031551
  F      -6.358333      6.566531      5.879197
  C      -4.949675      7.300816      4.080128
  C      -4.186752      6.031709      3.939132
  O      -3.628659      5.748614      2.881312
  C      -4.073578      5.074986      5.144522
  C      -4.659700      8.353620      3.192295
  C      -8.400255     -5.527581      4.222996
  C      -7.306015     -4.632116      4.771915
  O      -6.257378     -5.117595      5.206169
  C      -7.538221     -3.155022      4.754067
  C      -8.731629     -2.577663      4.256753
  C      -8.873742     -1.189342      4.239507
  C      -7.841359     -0.384281      4.706143
  F      -8.035886      0.961819      4.649441
  C      -6.630498     -0.905073      5.217046
  C      -5.459113     -0.125255      5.693483
  O      -4.435931     -0.718187      6.069891
  C      -5.487124      1.418202      5.659523
  C      -6.529083     -2.311925      5.226942
  H      -3.213444     -7.364644      3.760021
  H      -4.666530     -6.319518      3.991096
  H      -4.078232     -6.686805      2.340359
  H      -5.178316     -4.744798      1.945604
  H      -6.113004     -2.481481      1.424487
  H      -0.707786     -0.708497      4.285797
  H      -1.792005     -1.211075      5.612993
  H      -1.961139     -2.899988      4.133664
  H      -5.493676     12.469083      3.300782
  H      -6.716522     11.829449      2.171605
  H      -5.245080     12.638194      1.530550
  H      -6.810917     10.760961      4.324089
  H      -7.407271      8.897066      5.876703
  H      -4.215502      5.639996      6.082647
  H      -4.913261      4.357823      5.064398
  H      -3.892250      8.189192      2.430547
  H      -9.336455     -5.386720      4.790360
  H      -8.084074     -6.576005      4.299198
  H      -8.608392     -5.281541      3.167268
  H      -9.546289     -3.200865      3.879073
  H      -9.781835     -0.713558      3.857145
  H      -6.333368      1.749441      6.287715
  H      -5.717395      1.736496      4.627650
  H      -5.601991     -2.752777      5.602004
86
Coordinates from ORCA-job orca E -6451.495122335434
  N      -1.482592      0.880871      5.491835
  Mo     -2.703123      2.381512      5.065234
  N      -4.276145      2.036262      6.142588
  C      -4.172176      2.295052      7.583344
  C      -2.723814      2.124638      8.028824
  N      -1.811387      2.844794      7.085759
  C      -0.425912      2.298563      7.122995
  C      -0.383889      0.934461      6.433518
  C      -1.767006      4.324797      7.337368
  C      -1.734863      4.991124      5.958243
  N      -2.814602      4.357658      5.208931
  H       0.591176      0.809423      5.926949
  H      -0.465195      0.107384      7.168259
  H       0.209431      3.008116      6.573985
  H      -0.067565      2.245109      8.165859
  H      -1.857682      6.086060      6.025728
  H      -0.761956      4.804722      5.474221
  H      -2.679936      4.620584      7.872627
  H      -0.894277      4.580406      7.961891
  H      -4.789622      1.586658      8.161321
  H      -4.540472      3.314810      7.816679
  H      -2.475086      1.056944      7.976516
  H      -2.567722      2.480764      9.062474
  C      -3.878416     -6.416213      3.234873
  C      -2.988276     -5.197584      3.348790
  O      -1.831129     -5.285978      3.760536
  C      -3.572672     -3.866052      2.985683
  C      -4.741360     -3.734912      2.207822
  C      -5.239500     -2.461625      1.917726
  C      -4.607719     -1.339407      2.431697
  F      -5.158374     -0.135933      2.139069
  C      -3.440507     -1.414765      3.244865
  C      -2.834023     -0.284289      3.891014
  O      -3.260421      0.928976      3.724695
  C      -1.664641     -0.406790      4.828874
  C      -2.941444     -2.719624      3.471112
  C      -5.606363     11.968238      2.245312
  C      -4.853281     10.653741      2.232967
  O      -3.926965     10.464443      1.446807
  C      -5.268412      9.590886      3.205083
  C      -6.292939      9.789420      4.155678
  C      -6.642060      8.761044      5.032036
  C      -5.959235      7.553402      4.966543
  F      -6.362209      6.562850      5.808086
  C      -4.918729      7.307226      4.047109
  C      -4.134244      6.043683      3.937205
  O      -3.544029      5.761116      2.899860
  C      -4.051500      5.099115      5.154994
  C      -4.613158      8.356358      3.163214
  C      -8.260345     -5.607245      4.326182
  C      -7.202580     -4.682187      4.894040
  O      -6.162414     -5.140026      5.371740
  C      -7.455591     -3.211764      4.847493
  C      -8.643378     -2.662846      4.309295
  C      -8.810198     -1.278250      4.268891
  C      -7.801889     -0.453372      4.750815
  F      -8.014349      0.889115      4.680815
  C      -6.595743     -0.946459      5.295701
  C      -5.448969     -0.136772      5.783118
  O      -4.431205     -0.697911      6.212488
  C      -5.503799      1.397714      5.709585
  C      -6.471334     -2.348586      5.332179
  H      -3.342435     -7.296063      3.610926
  H      -4.797374     -6.254368      3.822008
  H      -4.172313     -6.591120      2.186595
  H      -5.253820     -4.614210      1.814718
  H      -6.135332     -2.325343      1.308152
  H      -0.749619     -0.680366      4.261918
  H      -1.838881     -1.210021      5.569153
  H      -2.045435     -2.860274      4.079159
  H      -5.507131     12.462992      3.225883
  H      -6.681738     11.804952      2.066221
  H      -5.200048     12.622880      1.465380
  H      -6.825679     10.740193      4.214822
  H      -7.445688      8.879257      5.762166
  H      -4.214752      5.669130      6.086523
  H      -4.894699      4.388859      5.058376
  H      -3.822995      8.197337      2.425686
  H      -9.218561     -5.475306      4.855552
  H      -7.926267     -6.646179      4.431923
  H      -8.440900     -5.384754      3.261371
  H      -9.435696     -3.305299      3.921525
  H      -9.714786     -0.822922      3.859715
  H      -6.362920      1.738403      6.316247
  H      -5.722036      1.691811      4.669693
  H      -5.546929     -2.767316      5.734826
86
Coordinates from ORCA-job orca E -6451.499795016117
  N      -1.490559      0.883401      5.499545
  Mo     -2.737036      2.375032      5.138728
  N      -4.291446      2.024270      6.237454
  C      -4.162014      2.272930      7.676013
  C      -2.707485      2.103123      8.091478
  N      -1.813342      2.826085      7.134064
  C      -0.428176      2.279689      7.141534
  C      -0.389561      0.925287      6.434970
  C      -1.762550      4.306305      7.381216
  C      -1.723947      4.970069      6.002938
  N      -2.804921      4.353662      5.245922
  H       0.583579      0.810538      5.922471
  H      -0.463623      0.088409      7.158035
  H       0.194458      2.999556      6.593333
  H      -0.053610      2.218206      8.177325
  H      -1.835269      6.065522      6.068749
  H      -0.752630      4.775610      5.521021
  H      -2.671348      4.602248      7.921739
  H      -0.887785      4.553408      8.005277
  H      -4.768626      1.561215      8.260764
  H      -4.527273      3.289911      7.920906
  H      -2.450974      1.038334      8.028791
  H      -2.530141      2.455451      9.122046
  C      -3.923038     -6.359440      3.124971
  C      -3.041349     -5.140427      3.262940
  O      -1.879093     -5.236778      3.652917
  C      -3.632213     -3.804189      2.944689
  C      -4.817611     -3.657192      2.197034
  C      -5.313610     -2.378087      1.938121
  C      -4.666196     -1.268230      2.455308
  F      -5.208574     -0.053974      2.192440
  C      -3.487462     -1.359114      3.245767
  C      -2.868978     -0.247587      3.899340
  O      -3.313350      0.968318      3.779684
  C      -1.685268     -0.387351      4.815231
  C      -2.988881     -2.670694      3.437807
  C      -5.601890     11.914268      2.154714
  C      -4.832510     10.611858      2.175539
  O      -3.883704     10.429171      1.417762
  C      -5.257620      9.552483      3.143415
  C      -6.308780      9.745622      4.062620
  C      -6.668171      8.723831      4.940162
  C      -5.967125      7.526684      4.904093
  F      -6.376758      6.538241      5.745078
  C      -4.901818      7.286538      4.015202
  C      -4.095583      6.032681      3.938104
  O      -3.477416      5.749169      2.918220
  C      -4.031770      5.104911      5.168444
  C      -4.585102      8.328372      3.130007
  C      -8.156817     -5.609914      4.267639
  C      -7.133328     -4.681920      4.885709
  O      -6.099543     -5.132440      5.379192
  C      -7.408623     -3.217033      4.869483
  C      -8.592787     -2.676901      4.321292
  C      -8.785599     -1.296885      4.309636
  C      -7.800715     -0.468096      4.827529
  F      -8.039468      0.871160      4.788792
  C      -6.595319     -0.953720      5.379851
  C      -5.462972     -0.139114      5.893820
  O      -4.454934     -0.694492      6.342047
  C      -5.516740      1.390073      5.809190
  C      -6.447935     -2.351422      5.391224
  H      -3.371665     -7.243775      3.461743
  H      -4.834360     -6.229866      3.728990
  H      -4.233404     -6.502502      2.078351
  H      -5.340909     -4.526749      1.801655
  H      -6.218995     -2.226295      1.349910
  H      -0.775201     -0.648101      4.234866
  H      -1.845603     -1.205354      5.541374
  H      -2.082588     -2.826435      4.022352
  H      -5.539761     12.419111      3.131097
  H      -6.668556     11.737364      1.949514
  H      -5.182300     12.565650      1.381160
  H      -6.853988     10.688140      4.096180
  H      -7.491285      8.837553      5.645664
  H      -4.209348      5.683515      6.091000
  H      -4.878916      4.400134      5.065393
  H      -3.775360      8.173204      2.415726
  H      -9.131029     -5.508735      4.769951
  H      -7.805879     -6.643232      4.357353
  H      -8.314805     -5.365023      3.206037
  H      -9.363826     -3.323886      3.905144
  H      -9.689548     -0.848875      3.896630
  H      -6.374149      1.744024      6.410710
  H      -5.735530      1.678218      4.769270
  H      -5.523916     -2.763009      5.798275
86
Coordinates from ORCA-job orca E -6451.503652612219
  N      -1.498721      0.888980      5.505748
  Mo     -2.769608      2.369088      5.213829
  N      -4.300745      2.013753      6.340979
  C      -4.143711      2.252640      7.777573
  C      -2.681225      2.086295      8.159458
  N      -1.810042      2.811389      7.182859
  C      -0.424817      2.264714      7.157812
  C      -0.393342      0.918823      6.434935
  C      -1.753947      4.292561      7.425126
  C      -1.711557      4.952719      6.046249
  N      -2.792889      4.348943      5.280878
  H       0.577578      0.811533      5.915919
  H      -0.461587      0.072967      7.148113
  H       0.186336      2.992697      6.607828
  H      -0.031079      2.194598      8.185962
  H      -1.813720      6.049222      6.110994
  H      -0.740554      4.752207      5.565973
  H      -2.659951      4.589491      7.969768
  H      -0.876956      4.535462      8.048318
  H      -4.736746      1.536587      8.371071
  H      -4.506711      3.267235      8.035268
  H      -2.418366      1.023409      8.087942
  H      -2.480525      2.436803      9.186491
  C      -3.942317     -6.312143      3.023913
  C      -3.073793     -5.087888      3.185178
  O      -1.907172     -5.184227      3.561596
  C      -3.679274     -3.750447      2.907270
  C      -4.878651     -3.596880      2.183520
  C      -5.382711     -2.315374      1.955741
  C      -4.730810     -1.212351      2.479767
  F      -5.277674      0.006100      2.243536
  C      -3.539657     -1.309405      3.251521
  C      -2.910984     -0.211214      3.912821
  O      -3.370976      1.006351      3.842090
  C      -1.709455     -0.367053      4.802639
  C      -3.033379     -2.624102      3.410476
  C      -5.606473     11.863049      2.063117
  C      -4.817826     10.573983      2.116157
  O      -3.845600     10.401525      1.386604
  C      -5.251636      9.515128      3.079918
  C      -6.330296      9.698682      3.967533
  C      -6.697854      8.680509      4.845200
  C      -5.976474      7.495159      4.839210
  F      -6.390645      6.508224      5.680095
  C      -4.885135      7.264574      3.981400
  C      -4.055048      6.023436      3.938237
  O      -3.406766      5.741195      2.937022
  C      -4.011167      5.109432      5.178318
  C      -4.559251      8.302285      3.095449
  C      -8.089636     -5.596012      4.186710
  C      -7.087990     -4.680377      4.855086
  O      -6.061368     -5.138309      5.356050
  C      -7.374687     -3.217940      4.880598
  C      -8.555464     -2.671845      4.334360
  C      -8.763557     -1.295044      4.362445
  C      -7.792282     -0.473949      4.916330
  F      -8.045410      0.863195      4.920270
  C      -6.588183     -0.965422      5.463598
  C      -5.464387     -0.151887      6.003686
  O      -4.463403     -0.705760      6.463085
  C      -5.524557      1.375518      5.922466
  C      -6.426922     -2.360195      5.438427
  H      -3.374227     -7.197549      3.327874
  H      -4.848303     -6.214383      3.641514
  H      -4.264781     -6.429340      1.977898
  H      -5.404740     -4.461810      1.782419
  H      -6.298022     -2.155654      1.385328
  H      -0.807686     -0.619092      4.205420
  H      -1.856478     -1.199126      5.516219
  H      -2.115918     -2.787711      3.974739
  H      -5.581852     12.376605      3.036268
  H      -6.664309     11.669002      1.830799
  H      -5.175113     12.514569      1.296445
  H      -6.890643     10.632616      3.976218
  H      -7.541575      8.787186      5.526661
  H      -4.203678      5.696449      6.092546
  H      -4.863200      4.410227      5.067720
  H      -3.728516      8.153767      2.404706
  H      -9.075937     -5.519507      4.668872
  H      -7.730908     -6.628331      4.251299
  H      -8.228937     -5.319177      3.130531
  H      -9.314435     -3.313973      3.889834
  H      -9.667696     -0.843585      3.954370
  H      -6.381736      1.731652      6.524152
  H      -5.750333      1.661172      4.883321
  H      -5.503076     -2.774930      5.841995
86
Coordinates from ORCA-job orca E -6451.507146165159
  N      -1.514892      0.897324      5.501446
  Mo     -2.811862      2.363136      5.275943
  N      -4.315131      2.002493      6.442189
  C      -4.130248      2.234309      7.878961
  C      -2.658023      2.075954      8.227352
  N      -1.813425      2.802686      7.226946
  C      -0.427428      2.255768      7.169307
  C      -0.404649      0.916862      6.428624
  C      -1.756062      4.286039      7.463676
  C      -1.712910      4.943549      6.082044
  N      -2.792435      4.345716      5.304099
  H       0.564353      0.815705      5.904418
  H      -0.469101      0.062536      7.132076
  H       0.173632      2.990152      6.617003
  H      -0.014052      2.175616      8.189033
  H      -1.810549      6.040561      6.146520
  H      -0.740631      4.741095      5.604742
  H      -2.661191      4.583093      8.009808
  H      -0.878392      4.530286      8.085861
  H      -4.707264      1.513524      8.482343
  H      -4.492636      3.246180      8.148552
  H      -2.389947      1.014483      8.150150
  H      -2.434110      2.427757      9.249275
  C      -3.951086     -6.279620      2.921088
  C      -3.095986     -5.049246      3.102712
  O      -1.922366     -5.141772      3.457971
  C      -3.721589     -3.713064      2.867504
  C      -4.938492     -3.557559      2.174127
  C      -5.457027     -2.276074      1.981953
  C      -4.801860     -1.177810      2.510268
  F      -5.362645      0.041421      2.308079
  C      -3.593073     -1.277018      3.254889
  C      -2.956240     -0.186266      3.920059
  O      -3.435512      1.028303      3.897616
  C      -1.734530     -0.349935      4.782831
  C      -3.073872     -2.591281      3.377717
  C      -5.586203     11.838986      1.987291
  C      -4.783176     10.560520      2.068350
  O      -3.786700     10.398820      1.369746
  C      -5.232913      9.498836      3.021513
  C      -6.340517      9.671086      3.874523
  C      -6.721492      8.652216      4.745134
  C      -5.984894      7.476450      4.766683
  F      -6.410162      6.488882      5.601194
  C      -4.865986      7.256651      3.942710
  C      -4.017889      6.027310      3.931068
  O      -3.336123      5.749437      2.950534
  C      -4.001088      5.120475      5.175486
  C      -4.525623      8.295018      3.062771
  C      -8.009010     -5.589268      4.107905
  C      -7.031640     -4.685049      4.825247
  O      -6.007647     -5.146752      5.328289
  C      -7.338553     -3.227960      4.895913
  C      -8.520553     -2.680136      4.356221
  C      -8.749468     -1.308856      4.425800
  C      -7.794606     -0.491818      5.013824
  F      -8.068611      0.840068      5.058741
  C      -6.588704     -0.984529      5.553605
  C      -5.475314     -0.170224      6.119975
  O      -4.477455     -0.723154      6.582975
  C      -5.543409      1.357032      6.044075
  C      -6.407033     -2.374772      5.488522
  H      -3.365119     -7.165323      3.187877
  H      -4.846281     -6.213360      3.558345
  H      -4.291925     -6.370170      1.878353
  H      -5.466520     -4.419545      1.769553
  H      -6.386358     -2.112622      1.435699
  H      -0.842226     -0.592631      4.167808
  H      -1.865966     -1.193424      5.486675
  H      -2.141889     -2.758504      3.916595
  H      -5.598853     12.354775      2.959340
  H      -6.633828     11.630972      1.723352
  H      -5.139603     12.494211      1.232649
  H      -6.912746     10.597709      3.861590
  H      -7.586957      8.750759      5.400017
  H      -4.206997      5.713853      6.082926
  H      -4.860417      4.430999      5.053611
  H      -3.672709      8.154530      2.398095
  H      -9.004899     -5.542787      4.573769
  H      -7.637623     -6.618489      4.143155
  H      -8.133816     -5.277727      3.059628
  H      -9.265789     -3.318630      3.883977
  H      -9.656828     -0.857883      4.024524
  H      -6.396607      1.711686      6.652383
  H      -5.783696      1.638182      5.006793
  H      -5.480206     -2.789038      5.885682
86
Coordinates from ORCA-job orca E -6451.510315882977
  N      -1.538038      0.908083      5.496541
  Mo     -2.856109      2.358152      5.333868
  N      -4.332578      1.993405      6.536975
  C      -4.122806      2.218350      7.971913
  C      -2.641762      2.068302      8.287534
  N      -1.823973      2.796200      7.266516
  C      -0.438814      2.248943      7.178059
  C      -0.425753      0.916473      6.423554
  C      -1.767077      4.280141      7.496656
  C      -1.718890      4.935071      6.113543
  N      -2.792157      4.341800      5.321062
  H       0.541793      0.817855      5.896272
  H      -0.490977      0.055877      7.119209
  H       0.154281      2.987514      6.622742
  H      -0.007118      2.158249      8.189282
  H      -1.814441      6.032157      6.178824
  H      -0.743528      4.731997      5.642253
  H      -2.674455      4.577846      8.039044
  H      -0.891203      4.528313      8.120396
  H      -4.683618      1.491720      8.582954
  H      -4.485094      3.227062      8.253555
  H      -2.370503      1.007569      8.204924
  H      -2.396118      2.421467      9.304006
  C      -3.961470     -6.244349      2.810969
  C      -3.119344     -5.008064      3.015041
  O      -1.940044     -5.095226      3.352863
  C      -3.765279     -3.673830      2.822822
  C      -4.996212     -3.516279      2.155245
  C      -5.529826     -2.235381      2.000721
  C      -4.874415     -1.142684      2.539278
  F      -5.450730      0.075504      2.372938
  C      -3.650358     -1.244710      3.259379
  C      -3.007211     -0.160401      3.929807
  O      -3.502503      1.048278      3.951079
  C      -1.766456     -0.330989      4.765936
  C      -3.118140     -2.556803      3.345211
  C      -5.553326     11.828560      1.926695
  C      -4.734766     10.561582      2.035081
  O      -3.710209     10.416101      1.374481
  C      -5.205020      9.490748      2.968717
  C      -6.346551      9.644548      3.779204
  C      -6.744257      8.618684      4.633692
  C      -5.991419      7.453695      4.682420
  F      -6.431978      6.460985      5.501924
  C      -4.839769      7.251474      3.899984
  C      -3.972492      6.035865      3.920019
  O      -3.250099      5.770242      2.965241
  C      -3.989469      5.129254      5.162903
  C      -4.481874      8.296975      3.034907
  C      -7.922219     -5.592334      4.053726
  C      -6.964913     -4.696484      4.808184
  O      -5.938578     -5.157695      5.307288
  C      -7.296009     -3.246688      4.920532
  C      -8.485280     -2.702656      4.394432
  C      -8.738111     -1.338705      4.501164
  C      -7.797802     -0.521113      5.113282
  F      -8.096891      0.802542      5.195920
  C      -6.585326     -1.009196      5.639440
  C      -5.481916     -0.189749      6.226128
  O      -4.486841     -0.740421      6.694080
  C      -5.562942      1.338026      6.158278
  C      -6.379222     -2.393448      5.537754
  H      -3.359348     -7.129988      3.040417
  H      -4.844543     -6.208806      3.467937
  H      -4.320439     -6.307795      1.772125
  H      -5.523841     -4.374733      1.741980
  H      -6.471106     -2.068533      1.475780
  H      -0.885305     -0.567750      4.133517
  H      -1.885197     -1.183074      5.462388
  H      -2.173292     -2.727049      3.861154
  H      -5.609897     12.340749      2.899400
  H      -6.587090     11.605112      1.622617
  H      -5.088532     12.493028      1.191049
  H      -6.931976     10.562779      3.745580
  H      -7.635305      8.703592      5.255989
  H      -4.213355      5.725238      6.064903
  H      -4.854346      4.449177      5.022866
  H      -3.602555      8.170093      2.402339
  H      -8.923136     -5.575722      4.511483
  H      -7.536054     -6.616956      4.060440
  H      -8.041590     -5.249970      3.014155
  H      -9.218914     -3.340370      3.902362
  H      -9.653327     -0.892841      4.111304
  H      -6.413512      1.685401      6.774031
  H      -5.817560      1.614480      5.122896
  H      -5.445430     -2.802750      5.924519
86
Coordinates from ORCA-job orca E -6451.513215578490
  N      -1.569580      0.921099      5.487007
  Mo     -2.907232      2.354396      5.386279
  N      -4.355175      1.982069      6.628746
  C      -4.120275      2.200795      8.061668
  C      -2.630363      2.061788      8.344425
  N      -1.840610      2.791564      7.303609
  C      -0.456990      2.243571      7.183545
  C      -0.455663      0.917365      6.415571
  C      -1.785864      4.275452      7.528210
  C      -1.734122      4.930340      6.144545
  N      -2.799878      4.339445      5.336555
  H       0.510461      0.819218      5.885771
  H      -0.524157      0.050977      7.103689
  H       0.128682      2.985742      6.625182
  H      -0.006884      2.140689      8.185587
  H      -1.830649      6.027033      6.212956
  H      -0.754979      4.729984      5.679390
  H      -2.696534      4.572642      8.065602
  H      -0.912440      4.529267      8.153734
  H      -4.662550      1.466096      8.679245
  H      -4.484636      3.204969      8.356667
  H      -2.356538      1.001836      8.256516
  H      -2.363468      2.416744      9.354968
  C      -3.960181     -6.210106      2.695466
  C      -3.133960     -4.965600      2.918133
  O      -1.947684     -5.041887      3.233067
  C      -3.805078     -3.636914      2.771826
  C      -5.051437     -3.481469      2.133768
  C      -5.604932     -2.204006      2.019993
  C      -4.951672     -1.115117      2.568546
  F      -5.548887      0.098218      2.442184
  C      -3.710614     -1.216489      3.259816
  C      -3.063908     -0.136582      3.935386
  O      -3.575975      1.063446      3.999106
  C      -1.803886     -0.310932      4.744453
  C      -3.161092     -2.522952      3.306093
  C      -5.504114     11.832047      1.871919
  C      -4.671525     10.576669      2.011014
  O      -3.616646     10.449100      1.396190
  C      -5.167189      9.494238      2.918792
  C      -6.345644      9.626942      3.678268
  C      -6.764016      8.591197      4.510415
  C      -5.996414      7.436972      4.588529
  F      -6.456705      6.437055      5.386860
  C      -4.809115      7.254977      3.855777
  C      -3.924400      6.052737      3.909610
  O      -3.156379      5.804000      2.986480
  C      -3.983911      5.140812      5.145935
  C      -4.429790      8.310680      3.012126
  C      -7.837831     -5.600700      4.012952
  C      -6.893849     -4.713032      4.794517
  O      -5.860019     -5.171789      5.279949
  C      -7.250125     -3.272756      4.951218
  C      -8.451244     -2.735309      4.446652
  C      -8.729178     -1.380605      4.591891
  C      -7.800927     -0.561841      5.222664
  F      -8.124965      0.751615      5.343811
  C      -6.578903     -1.042536      5.729227
  C      -5.486806     -0.214935      6.333659
  O      -4.489967     -0.760085      6.801518
  C      -5.586588      1.312705      6.273579
  C      -6.345998     -2.418933      5.588090
  H      -3.338704     -7.092436      2.883069
  H      -4.824829     -6.208320      3.377766
  H      -4.344289     -6.247626      1.664383
  H      -5.576531     -4.337308      1.711572
  H      -6.559639     -2.037808      1.519317
  H      -0.934921     -0.540822      4.093739
  H      -1.909322     -1.170647      5.434249
  H      -2.202357     -2.692465      3.796721
  H      -5.610479     12.337967      2.843979
  H      -6.519514     11.593218      1.520671
  H      -5.017849     12.507684      1.160504
  H      -6.943413     10.536350      3.622273
  H      -7.682729      8.660192      5.093694
  H      -4.229630      5.737427      6.042667
  H      -4.853329      4.471488      4.981041
  H      -3.521753      8.199547      2.417998
  H      -8.837891     -5.615072      4.473022
  H      -7.435763     -6.619114      3.987163
  H      -7.963280     -5.227838      2.984589
  H      -9.175404     -3.372375      3.939226
  H      -9.654967     -0.941874      4.218644
  H      -6.432953      1.647383      6.901643
  H      -5.860590      1.583442      5.241391
  H      -5.402721     -2.821195      5.959419
86
Coordinates from ORCA-job orca E -6451.515872176579
  N      -1.602304      0.935439      5.483319
  Mo     -2.954750      2.351904      5.446706
  N      -4.376410      1.970343      6.721561
  C      -4.116537      2.180256      8.150377
  C      -2.620086      2.050374      8.400378
  N      -1.857501      2.783810      7.344267
  C      -0.476978      2.235761      7.192247
  C      -0.488512      0.916395      6.412586
  C      -1.805108      4.266227      7.565520
  C      -1.748176      4.922387      6.182818
  N      -2.804987      4.334974      5.360695
  H       0.476325      0.816704      5.880785
  H      -0.562458      0.044588      7.093261
  H       0.100870      2.981933      6.631209
  H      -0.008962      2.120768      8.184788
  H      -1.846627      6.018541      6.255449
  H      -0.764933      4.726264      5.724065
  H      -2.719579      4.561849      8.097440
  H      -0.934921      4.524420      8.194370
  H      -4.640419      1.435974      8.772115
  H      -4.482459      3.178983      8.461301
  H      -2.344078      0.991499      8.304840
  H      -2.332507      2.405027      9.405430
  C      -3.966782     -6.155337      2.566608
  C      -3.154102     -4.905522      2.809764
  O      -1.962226     -4.973092      3.104040
  C      -3.846493     -3.583052      2.711102
  C      -5.105449     -3.427682      2.099332
  C      -5.677691     -2.154768      2.030268
  C      -5.028278     -1.072184      2.595518
  F      -5.644554      0.135473      2.513433
  C      -3.772751     -1.174823      3.260102
  C      -3.123384     -0.103379      3.945992
  O      -3.649287      1.087349      4.053050
  C      -1.846085     -0.285079      4.726852
  C      -3.206790     -2.474930      3.262912
  C      -5.456927     11.821722      1.810323
  C      -4.608089     10.581897      1.987908
  O      -3.521009     10.476802      1.427826
  C      -5.128581      9.486029      2.865863
  C      -6.346439      9.592655      3.564163
  C      -6.785710      8.545857      4.370991
  C      -6.000358      7.406173      4.485003
  F      -6.480029      6.396981      5.258767
  C      -4.774958      7.249648      3.812035
  C      -3.869351      6.063872      3.906388
  O      -3.050210      5.837710      3.022930
  C      -3.975068      5.145250      5.133854
  C      -4.374120      8.316377      2.992965
  C      -7.756582     -5.609949      3.991532
  C      -6.819785     -4.727049      4.787827
  O      -5.774049     -5.179859      5.251831
  C      -7.200133     -3.297671      4.986796
  C      -8.416212     -2.770991      4.509086
  C      -8.719917     -1.426892      4.690547
  C      -7.801097     -0.605600      5.333065
  F      -8.150776      0.696040      5.492369
  C      -6.566342     -1.075166      5.815544
  C      -5.485727     -0.237786      6.434551
  O      -4.486895     -0.775602      6.903693
  C      -5.605345      1.288867      6.384070
  C      -6.305954     -2.442036      5.636438
  H      -3.328433     -7.033696      2.711404
  H      -4.812036     -6.187172      3.272330
  H      -4.376728     -6.166331      1.545075
  H      -5.626814     -4.278787      1.663154
  H      -6.643703     -1.988076      1.551917
  H      -0.990054     -0.507431      4.057220
  H      -1.939557     -1.153685      5.407607
  H      -2.236665     -2.645147      3.730451
  H      -5.622226     12.321383      2.777421
  H      -6.447797     11.564104      1.406211
  H      -4.948296     12.509748      1.126946
  H      -6.958512     10.490362      3.480152
  H      -7.733728      8.594847      4.907588
  H      -4.249860      5.741007      6.023563
  H      -4.844087      4.483346      4.938417
  H      -3.435250      8.224919      2.445067
  H      -8.750598     -5.655269      4.462527
  H      -7.337409     -6.620133      3.933331
  H      -7.899616     -5.211278      2.975384
  H      -9.132800     -3.409220      3.992266
  H      -9.658400     -0.998056      4.338071
  H      -6.447618      1.608718      7.025197
  H      -5.897491      1.557775      5.356479
  H      -5.351540     -2.834885      5.989036
86
Coordinates from ORCA-job orca E -6451.518368647479
  N      -1.637212      0.953965      5.472332
  Mo     -3.006679      2.351104      5.500319
  N      -4.400248      1.952470      6.809049
  C      -4.114025      2.154117      8.234341
  C      -2.610639      2.038349      8.452432
  N      -1.876510      2.778538      7.381766
  C      -0.498291      2.232065      7.196091
  C      -0.523004      0.919708      6.403478
  C      -1.830221      4.259690      7.602622
  C      -1.773324      4.921095      6.221983
  N      -2.820647      4.334123      5.385072
  H       0.440643      0.818327      5.869843
  H      -0.602788      0.042350      7.076300
  H       0.070319      2.983564      6.632872
  H      -0.011548      2.103898      8.178019
  H      -1.878540      6.015992      6.301963
  H      -0.785673      4.735281      5.767933
  H      -2.748883      4.549944      8.130369
  H      -0.963537      4.523898      8.234312
  H      -4.616343      1.397855      8.859297
  H      -4.484549      3.145547      8.562531
  H      -2.329980      0.981345      8.349107
  H      -2.303688      2.393294      9.451689
  C      -3.960537     -6.100767      2.441237
  C      -3.161835     -4.844280      2.696343
  O      -1.964146     -4.899350      2.967706
  C      -3.877651     -3.531558      2.644080
  C      -5.150755     -3.381750      2.062027
  C      -5.746103     -2.117391      2.039564
  C      -5.103120     -1.038875      2.620002
  F      -5.743741      0.158264      2.586689
  C      -3.831170     -1.137018      3.253151
  C      -3.181896     -0.071772      3.948529
  O      -3.724009      1.107855      4.098078
  C      -1.886579     -0.256216      4.700540
  C      -3.244520     -2.427138      3.211151
  C      -5.394470     11.827120      1.757045
  C      -4.533078     10.602630      1.976895
  O      -3.413529     10.521907      1.480912
  C      -5.082193      9.490744      2.817080
  C      -6.340166      9.568892      3.443588
  C      -6.804084      8.508766      4.218198
  C      -6.003884      7.383637      4.371750
  F      -6.506777      6.362841      5.113808
  C      -4.739770      7.254966      3.768954
  C      -3.816045      6.085205      3.907657
  O      -2.942723      5.886014      3.071893
  C      -3.975022      5.154985      5.120215
  C      -4.313640      8.335004      2.981426
  C      -7.693511     -5.629492      3.987459
  C      -6.756005     -4.749747      4.787146
  O      -5.694864     -5.194826      5.221005
  C      -7.156747     -3.331756      5.027797
  C      -8.389578     -2.817569      4.582677
  C      -8.716443     -1.484663      4.799326
  C      -7.802943     -0.661050      5.447415
  F      -8.174807      0.628350      5.643207
  C      -6.553949     -1.118167      5.901327
  C      -5.484089     -0.270689      6.531261
  O      -4.480922     -0.800129      6.998830
  C      -5.626035      1.254773      6.492274
  C      -6.268256     -2.474505      5.684079
  H      -3.305304     -6.972383      2.545333
  H      -4.782204     -6.162893      3.172374
  H      -4.400777     -6.092080      1.432691
  H      -5.666901     -4.229667      1.613642
  H      -6.725069     -1.955328      1.586718
  H      -1.043827     -0.467837      4.011262
  H      -1.965349     -1.133657      5.372213
  H      -2.262085     -2.593444      3.653682
  H      -5.625218     12.316993      2.715665
  H      -6.354348     11.552553      1.293787
  H      -4.860601     12.529521      1.108444
  H      -6.964326     10.454749      3.328653
  H      -7.781920      8.535817      4.699949
  H      -4.282663      5.747886      6.002083
  H      -4.841351      4.501855      4.887679
  H      -3.343170      8.265172      2.488020
  H      -8.675949     -5.704281      4.478390
  H      -7.258720     -6.630492      3.895690
  H      -7.863859     -5.208393      2.984926
  H      -9.101879     -3.457194      4.061704
  H      -9.668435     -1.066351      4.471502
  H      -6.461431      1.555971      7.151451
  H      -5.941616      1.522987      5.471703
  H      -5.301894     -2.857558      6.014080
86
Coordinates from ORCA-job orca E -6451.520662683354
  N      -1.680753      0.974082      5.466301
  Mo     -3.064035      2.352069      5.560719
  N      -4.429266      1.934189      6.900014
  C      -4.114693      2.127460      8.319994
  C      -2.605557      2.025564      8.504810
  N      -1.900336      2.773540      7.421050
  C      -0.525593      2.229651      7.199329
  C      -0.565651      0.923635      6.396534
  C      -1.860379      4.253019      7.642862
  C      -1.806186      4.920274      6.265059
  N      -2.844689      4.333314      5.416538
  H       0.396032      0.818227      5.859944
  H      -0.651412      0.042131      7.063247
  H       0.031642      2.986536      6.632056
  H      -0.018072      2.090101      8.169228
  H      -1.919510      6.013749      6.352887
  H      -0.814663      4.746821      5.813882
  H      -2.782310      4.536654      8.168765
  H      -0.996381      4.522498      8.276475
  H      -4.594108      1.358948      8.948067
  H      -4.489370      3.111082      8.666504
  H      -2.319493      0.970821      8.392857
  H      -2.278786      2.380495      9.497849
  C      -3.983664     -6.029273      2.296238
  C      -3.195443     -4.770908      2.574020
  O      -1.993038     -4.818761      2.824613
  C      -3.928881     -3.467078      2.572133
  C      -5.214633     -3.318765      2.018523
  C      -5.829710     -2.064083      2.048749
  C      -5.191497     -0.993976      2.649758
  F      -5.852644      0.192043      2.670047
  C      -3.904418     -1.090587      3.251613
  C      -3.253411     -0.035034      3.959539
  O      -3.808131      1.134323      4.149966
  C      -1.940248     -0.223957      4.680043
  C      -3.300478     -2.370630      3.160041
  C      -5.315561     11.830266      1.696280
  C      -4.446530     10.620821      1.963978
  O      -3.297032     10.563556      1.538598
  C      -5.025473      9.493881      2.763505
  C      -6.321147      9.544787      3.310032
  C      -6.812269      8.472791      4.050343
  C      -6.001354      7.362114      4.249602
  F      -6.529343      6.330327      4.957487
  C      -4.701006      7.260203      3.725511
  C      -3.763299      6.105634      3.915522
  O      -2.835155      5.933756      3.135888
  C      -3.980178      5.164354      5.110187
  C      -4.246847      8.351899      2.971366
  C      -7.587032     -5.664541      3.992340
  C      -6.656387     -4.776390      4.790917
  O      -5.574096     -5.200188      5.190613
  C      -7.089718     -3.374831      5.073047
  C      -8.344187     -2.886345      4.663624
  C      -8.705133     -1.568795      4.917024
  C      -7.802453     -0.735126      5.568066
  F      -8.206805      0.537390      5.802210
  C      -6.534168     -1.167206      5.989839
  C      -5.480202     -0.304083      6.628659
  O      -4.468199     -0.820066      7.090767
  C      -5.649181      1.219117      6.601373
  C      -6.213016     -2.508674      5.733644
  H      -3.315980     -6.895426      2.357982
  H      -4.785426     -6.123085      3.045901
  H      -4.449907     -5.995631      1.300158
  H      -5.727108     -4.159920      1.553418
  H      -6.820279     -1.903755      1.621080
  H      -1.112728     -0.425433      3.969637
  H      -2.003675     -1.110300      5.342312
  H      -2.307152     -2.535846      3.577956
  H      -5.615063     12.310385      2.640666
  H      -6.239186     11.540487      1.172584
  H      -4.755557     12.546106      1.085495
  H      -6.953910     10.419199      3.159357
  H      -7.818215      8.479051      4.470993
  H      -4.323929      5.755185      5.981142
  H      -4.840651      4.520038      4.836958
  H      -3.246243      8.302716      2.539362
  H      -8.554521     -5.779240      4.504768
  H      -7.126053     -6.650088      3.867430
  H      -7.792921     -5.225879      3.004196
  H      -9.047743     -3.534051      4.140773
  H      -9.674657     -1.170533      4.616939
  H      -6.476742      1.499123      7.279979
  H      -5.989638      1.488255      5.589391
  H      -5.231031     -2.872467      6.038525
86
Coordinates from ORCA-job orca E -6451.522718312658
  N      -1.713682      1.001895      5.448320
  Mo     -3.117056      2.352333      5.612057
  N      -4.451979      1.903810      6.978637
  C      -4.108671      2.087413      8.392582
  C      -2.594052      2.006363      8.544753
  N      -1.921121      2.768913      7.451138
  C      -0.547780      2.236717      7.191117
  C      -0.597069      0.938552      6.376327
  C      -1.895694      4.245932      7.679645
  C      -1.851608      4.924920      6.307605
  N      -2.879067      4.333667      5.448050
  H       0.362977      0.834047      5.836457
  H      -0.684547      0.051851      7.035871
  H      -0.007826      3.003548      6.620781
  H      -0.017549      2.087268      8.147324
  H      -1.981175      6.015405      6.408062
  H      -0.856111      4.773678      5.856576
  H      -2.821473      4.514945      8.206613
  H      -1.035213      4.523161      8.314848
  H      -4.561646      1.303904      9.021788
  H      -4.490962      3.060589      8.759374
  H      -2.296917      0.955967      8.422066
  H      -2.250265      2.360953      9.532098
  C      -3.948266     -5.965892      2.175736
  C      -3.181211     -4.695323      2.457166
  O      -1.972788     -4.721816      2.679194
  C      -3.942991     -3.408744      2.502189
  C      -5.245084     -3.276559      1.983730
  C      -5.888631     -2.038528      2.064409
  C      -5.260948     -0.969237      2.677970
  F      -5.952024      0.197472      2.752693
  C      -3.956036     -1.049500      3.242235
  C      -3.309365      0.001902      3.959547
  O      -3.881812      1.157644      4.189506
  C      -1.977294     -0.183796      4.646407
  C      -3.325755     -2.312892      3.102650
  C      -5.236049     11.840598      1.650420
  C      -4.362792     10.646493      1.967153
  O      -3.187157     10.614239      1.617974
  C      -4.970083      9.502612      2.720102
  C      -6.299254      9.523989      3.180061
  C      -6.816961      8.438378      3.880519
  C      -5.998767      7.342215      4.126790
  F      -6.551232      6.297408      4.794975
  C      -4.666261      7.269435      3.688060
  C      -3.718333      6.130061      3.930948
  O      -2.736071      5.989715      3.214980
  C      -3.994779      5.173630      5.100385
  C      -4.184410      8.374566      2.972861
  C      -7.563772     -5.692928      4.012772
  C      -6.619768     -4.802458      4.792565
  O      -5.517516     -5.213453      5.145959
  C      -7.065933     -3.413516      5.116444
  C      -8.338525     -2.939560      4.751917
  C      -8.714880     -1.633850      5.041436
  C      -7.808456     -0.799507      5.686283
  F      -8.225632      0.461307      5.956699
  C      -6.524247     -1.218744      6.068223
  C      -5.474992     -0.350274      6.707420
  O      -4.457715     -0.860146      7.163663
  C      -5.665080      1.170678      6.698119
  C      -6.185876     -2.547655      5.772716
  H      -3.259442     -6.817104      2.197165
  H      -4.720925     -6.093449      2.949721
  H      -4.449813     -5.923444      1.197609
  H      -5.749900     -4.116684      1.509091
  H      -6.893695     -1.891621      1.667112
  H      -1.165250     -0.368644      3.913981
  H      -2.018847     -1.080155      5.297565
  H      -2.319460     -2.465728      3.492860
  H      -5.606518     12.307696      2.575739
  H      -6.117300     11.537125      1.065394
  H      -4.651364     12.571493      1.082311
  H      -6.938018     10.386841      2.993033
  H      -7.847790      8.422466      4.234921
  H      -4.377168      5.759798      5.959319
  H      -4.844846      4.537386      4.782462
  H      -3.156731      8.347732      2.607927
  H      -8.509237     -5.833605      4.558481
  H      -7.090812     -6.667741      3.854227
  H      -7.812974     -5.241285      3.040869
  H      -9.044468     -3.588606      4.234386
  H      -9.698092     -1.245819      4.775243
  H      -6.481230      1.427992      7.399678
  H      -6.033553      1.445087      5.697882
  H      -5.191188     -2.901812      6.045734
86
Coordinates from ORCA-job orca E -6451.524526154566
  N      -1.778112      1.022496      5.441868
  Mo     -3.191701      2.353811      5.673476
  N      -4.490505      1.883099      7.073228
  C      -4.110839      2.062508      8.478537
  C      -2.591276      1.997654      8.591676
  N      -1.951798      2.766960      7.482383
  C      -0.584430      2.239291      7.179545
  C      -0.654939      0.944621      6.361216
  C      -1.932699      4.242757      7.712487
  C      -1.906807      4.929869      6.344792
  N      -2.932487      4.333831      5.484876
  H       0.299978      0.831441      5.813715
  H      -0.745922      0.057461      7.020002
  H      -0.062347      3.010703      6.598892
  H      -0.026473      2.083510      8.119050
  H      -2.049787      6.017666      6.456396
  H      -0.911319      4.798410      5.886520
  H      -2.857354      4.502327      8.246608
  H      -1.070090      4.525704      8.342645
  H      -4.535846      1.268073      9.113769
  H      -4.495975      3.027489      8.863765
  H      -2.287711      0.950006      8.461812
  H      -2.225107      2.355290      9.569970
  C      -3.996876     -5.893650      2.029396
  C      -3.247374     -4.619946      2.344528
  O      -2.033563     -4.632346      2.537259
  C      -4.030039     -3.349622      2.451138
  C      -5.347270     -3.224652      1.969515
  C      -6.008784     -2.000990      2.104452
  C      -5.382625     -0.938876      2.732120
  F      -6.089933      0.213945      2.855581
  C      -4.061908     -1.011999      3.259650
  C      -3.410287      0.031894      3.983581
  O      -3.991327      1.178499      4.248345
  C      -2.057803     -0.153904      4.631443
  C      -3.416111     -2.261547      3.069238
  C      -5.120335     11.851792      1.582541
  C      -4.255255     10.667944      1.954617
  O      -3.059186     10.649763      1.682130
  C      -4.895531      9.515583      2.666538
  C      -6.251492      9.519820      3.039814
  C      -6.800695      8.428122      3.705409
  C      -5.986603      7.341268      4.003734
  F      -6.568234      6.291295      4.637176
  C      -4.628841      7.285231      3.650800
  C      -3.682839      6.154278      3.951218
  O      -2.653025      6.035594      3.302475
  C      -4.022072      5.189017      5.095896
  C      -4.114234      8.396556      2.969693
  C      -7.381472     -5.727820      3.985994
  C      -6.462546     -4.820782      4.776314
  O      -5.337695     -5.193656      5.098428
  C      -6.960397     -3.461374      5.150353
  C      -8.257445     -3.031125      4.821570
  C      -8.683269     -1.751752      5.159164
  C      -7.800076     -0.900805      5.814698
  F      -8.263747      0.332509      6.132929
  C      -6.493415     -1.277455      6.163001
  C      -5.469330     -0.388554      6.813078
  O      -4.435379     -0.876914      7.255501
  C      -5.695027      1.127542      6.816865
  C      -6.105525     -2.581212      5.820206
  H      -3.290597     -6.730113      1.994366
  H      -4.743614     -6.070961      2.819055
  H      -4.529680     -5.821730      1.069573
  H      -5.850261     -4.058218      1.481250
  H      -7.025773     -1.859558      1.736010
  H      -1.266952     -0.329289      3.873762
  H      -2.077915     -1.057270      5.274832
  H      -2.397408     -2.408241      3.428657
  H      -5.555848     12.313595      2.482033
  H      -5.958447     11.539091      0.941350
  H      -4.508527     12.590145      1.053819
  H      -6.887581     10.375317      2.812555
  H      -7.851773      8.399966      3.993801
  H      -4.435758      5.777049      5.940128
  H      -4.864474      4.565181      4.738157
  H      -3.064628      8.382274      2.672284
  H      -8.310284     -5.925386      4.542927
  H      -6.869479     -6.676028      3.790832
  H      -7.666659     -5.259082      3.032112
  H      -8.944765     -3.693499      4.295669
  H      -9.686542     -1.397149      4.922464
  H      -6.497663      1.359512      7.543077
  H      -6.095625      1.401575      5.829230
  H      -5.092481     -2.902110      6.066120
86
Coordinates from ORCA-job orca E -6451.526210877616
  N      -1.816101      1.059701      5.421334
  Mo     -3.247800      2.357394      5.725323
  N      -4.510775      1.845651      7.146629
  C      -4.102272      2.013069      8.545100
  C      -2.579473      1.973235      8.625031
  N      -1.976086      2.761928      7.509056
  C      -0.610829      2.254023      7.165393
  C      -0.688765      0.968524      6.334189
  C      -1.975491      4.234486      7.753438
  C      -1.970516      4.940862      6.395985
  N      -2.987411      4.337714      5.529127
  H       0.263755      0.858245      5.781742
  H      -0.778557      0.075429      6.985246
  H      -0.112205      3.038301      6.581597
  H      -0.027434      2.092076      8.088344
  H      -2.137193      6.023056      6.527310
  H      -0.973781      4.842087      5.931516
  H      -2.901544      4.472463      8.295399
  H      -1.114380      4.524273      8.382678
  H      -4.498390      1.202575      9.178770
  H      -4.495618      2.965380      8.952834
  H      -2.260972      0.931905      8.481837
  H      -2.198339      2.329900      9.597998
  C      -3.976097     -5.812444      1.908577
  C      -3.249079     -4.526047      2.224254
  O      -2.030015     -4.512912      2.380069
  C      -4.057910     -3.277958      2.382466
  C      -5.389912     -3.171476      1.937913
  C      -6.074107     -1.966457      2.120325
  C      -5.455655     -0.906256      2.758522
  F      -6.185100      0.226983      2.929876
  C      -4.120307     -0.962038      3.250308
  C      -3.472051      0.075917      3.984573
  O      -4.068220      1.205850      4.289366
  C      -2.101284     -0.103549      4.595215
  C      -3.453040     -2.192197      3.012302
  C      -5.022131     11.858789      1.528904
  C      -4.164471     10.690224      1.960368
  O      -2.952066     10.693796      1.773381
  C      -4.831950      9.524978      2.624644
  C      -6.210283      9.503384      2.901966
  C      -6.785121      8.401696      3.527423
  C      -5.974254      7.328877      3.881582
  F      -6.579319      6.270224      4.476197
  C      -4.595134      7.298114      3.623099
  C      -3.651109      6.180943      3.984561
  O      -2.573984      6.091006      3.413139
  C      -4.052427      5.201565      5.095141
  C      -4.053585      8.419609      2.981493
  C      -7.349402     -5.780282      4.030957
  C      -6.417910     -4.861392      4.792127
  O      -5.274678     -5.214607      5.068113
  C      -6.927965     -3.515045      5.197048
  C      -8.241630     -3.105461      4.911881
  C      -8.681148     -1.838856      5.278846
  C      -7.795564     -0.981388      5.921968
  F      -8.272159      0.238389      6.272530
  C      -6.473488     -1.338253      6.229595
  C      -5.453868     -0.442074      6.875098
  O      -4.409398     -0.920556      7.303169
  C      -5.705301      1.069983      6.904991
  C      -6.070113     -2.628602      5.854907
  H      -3.248702     -6.626758      1.822575
  H      -4.682042     -6.031295      2.724913
  H      -4.553009     -5.733706      0.975260
  H      -5.886832     -4.003423      1.440861
  H      -7.102948     -1.838879      1.780999
  H      -1.328236     -0.256959      3.814695
  H      -2.094702     -1.018804      5.222296
  H      -2.423042     -2.324970      3.343404
  H      -5.529016     12.310794      2.395345
  H      -5.806714     11.533097      0.829190
  H      -4.387501     12.609060      1.045892
  H      -6.844596     10.347582      2.631428
  H      -7.852814      8.354889      3.742843
  H      -4.505465      5.785487      5.922867
  H      -4.878274      4.586064      4.689998
  H      -2.985657      8.424586      2.758615
  H      -8.252272     -5.999827      4.621238
  H      -6.827412     -6.717050      3.809420
  H      -7.679434     -5.310567      3.092341
  H      -8.931291     -3.773905      4.397006
  H      -9.697122     -1.499881      5.076270
  H      -6.494082      1.274098      7.654845
  H      -6.135613      1.352116      5.932582
  H      -5.045666     -2.934788      6.070028
86
Coordinates from ORCA-job orca E -6451.527708637158
  N      -1.874103      1.097848      5.405007
  Mo     -3.320003      2.361956      5.781992
  N      -4.536997      1.807779      7.229147
  C      -4.094200      1.966548      8.618185
  C      -2.569075      1.953614      8.658845
  N      -2.007902      2.759859      7.533414
  C      -0.647049      2.273230      7.144356
  C      -0.736301      0.995467      6.303636
  C      -2.024585      4.228944      7.792487
  C      -2.052764      4.955141      6.446936
  N      -3.067327      4.342689      5.582317
  H       0.210515      0.886919      5.741059
  H      -0.821456      0.097922      6.949185
  H      -0.176141      3.069267      6.553655
  H      -0.033974      2.109037      8.047403
  H      -2.245430      6.029975      6.601241
  H      -1.059683      4.892805      5.968091
  H      -2.947197      4.444599      8.349643
  H      -1.160169      4.525551      8.413894
  H      -4.457832      1.141273      9.252210
  H      -4.494374      2.906002      9.048285
  H      -2.235202      0.919141      8.502613
  H      -2.169916      2.311786      9.623981
  C      -4.000028     -5.726605      1.785671
  C      -3.291978     -4.432752      2.113219
  O      -2.069927     -4.398633      2.238936
  C      -4.121031     -3.206194      2.324260
  C      -5.465403     -3.114604      1.915034
  C      -6.167163     -1.927786      2.144908
  C      -5.553118     -0.872352      2.794802
  F      -6.299026      0.242342      3.012836
  C      -4.205310     -0.914573      3.252998
  C      -3.557850      0.116314      3.997645
  O      -4.165712      1.228807      4.341916
  C      -2.167841     -0.054090      4.566347
  C      -3.521889     -2.125674      2.967795
  C      -4.893669     11.858063      1.456036
  C      -4.056672     10.699303      1.949128
  O      -2.834738     10.712154      1.842183
  C      -4.756290      9.532078      2.575676
  C      -6.149293      9.499411      2.763016
  C      -6.754124      8.397723      3.358778
  C      -5.958891      7.334374      3.772746
  F      -6.591554      6.278224      4.341072
  C      -4.566167      7.313922      3.602286
  C      -3.637594      6.204232      4.026698
  O      -2.520734      6.131565      3.534507
  C      -4.103227      5.217350      5.102813
  C      -3.993390      8.436017      2.990138
  C      -7.239632     -5.830644      4.041730
  C      -6.316201     -4.898170      4.796019
  O      -5.156698     -5.222356      5.037236
  C      -6.854093     -3.574245      5.236852
  C      -8.183820     -3.194267      4.986506
  C      -8.648903     -1.947875      5.389203
  C      -7.773580     -1.080853      6.033015
  F      -8.274035      0.118244      6.420850
  C      -6.436669     -1.408209      6.306553
  C      -5.431110     -0.499287      6.953794
  O      -4.371577     -0.959244      7.365283
  C      -5.718280      1.006004      7.009128
  C      -6.006686     -2.679013      5.896273
  H      -3.257309     -6.519863      1.649534
  H      -4.669613     -5.987225      2.619917
  H      -4.613582     -5.635480      0.877496
  H      -5.958482     -3.942667      1.407975
  H      -7.206011     -1.811353      1.833599
  H      -1.416423     -0.183577      3.760682
  H      -2.130171     -0.980700      5.175465
  H      -2.482239     -2.246848      3.271491
  H      -5.460596     12.309483      2.284572
  H      -5.627420     11.522912      0.707464
  H      -4.234833     12.611641      1.012294
  H      -6.772178     10.335767      2.445734
  H      -7.832778      8.343981      3.506765
  H      -4.589920      5.802179      5.911576
  H      -4.912895      4.613044      4.653972
  H      -2.913468      8.448768      2.836920
  H      -8.121372     -6.086369      4.648848
  H      -6.696725     -6.748051      3.791495
  H      -7.604923     -5.354935      3.119456
  H      -8.865887     -3.870260      4.471628
  H      -9.677412     -1.632194      5.214666
  H      -6.490095      1.179159      7.784365
  H      -6.183458      1.290988      6.054008
  H      -4.970992     -2.962744      6.086287
86
Coordinates from ORCA-job orca E -6451.529065479220
  N      -1.932965      1.144308      5.390933
  Mo     -3.393533      2.369869      5.840234
  N      -4.558824      1.765260      7.309346
  C      -4.081238      1.911495      8.688732
  C      -2.555646      1.930342      8.689165
  N      -2.041748      2.760245      7.558304
  C      -0.684594      2.302933      7.123049
  C      -0.780833      1.034157      6.270889
  C      -2.080349      4.224712      7.838732
  C      -2.148718      4.974874      6.509120
  N      -3.162450      4.351581      5.648811
  H       0.159015      0.932569      5.695497
  H      -0.856313      0.130497      6.909156
  H      -0.246233      3.113455      6.526806
  H      -0.041343      2.139867      8.004959
  H      -2.371811      6.039409      6.692544
  H      -1.162184      4.955569      6.013112
  H      -2.997249      4.412756      8.415274
  H      -1.211298      4.528385      8.450135
  H      -4.410297      1.069102      9.318996
  H      -4.489085      2.835281      9.144720
  H      -2.202797      0.905283      8.514115
  H      -2.139468      2.287810      9.647400
  C      -4.017636     -5.631203      1.654990
  C      -3.329106     -4.331999      2.002307
  O      -2.105204     -4.275214      2.099212
  C      -4.177967     -3.129520      2.266189
  C      -5.534168     -3.056509      1.894212
  C      -6.255020     -1.891922      2.175032
  C      -5.646374     -0.841019      2.837028
  F      -6.410149      0.250101      3.107027
  C      -4.285991     -0.865481      3.258128
  C      -3.640271      0.159282      4.012993
  O      -4.258980      1.252018      4.396921
  C      -2.231954      0.003127      4.538831
  C      -3.585257     -2.053564      2.923357
  C      -4.751959     11.841608      1.363475
  C      -3.943838     10.690567      1.918902
  O      -2.717791     10.702723      1.879902
  C      -4.677231      9.531554      2.521962
  C      -6.078614      9.498744      2.630260
  C      -6.714922      8.405744      3.208907
  C      -5.943385      7.350519      3.684454
  F      -6.605856      6.305472      4.237928
  C      -4.542983      7.329636      3.591911
  C      -3.638497      6.225227      4.079568
  O      -2.489743      6.160662      3.664964
  C      -4.166469      5.236027      5.122136
  C      -3.937887      8.443589      2.996160
  C      -7.146303     -5.887110      4.057995
  C      -6.223883     -4.935651      4.789858
  O      -5.047982     -5.229165      4.987895
  C      -6.785186     -3.634722      5.267461
  C      -8.131468     -3.286454      5.061045
  C      -8.618981     -2.062382      5.503152
  C      -7.751080     -1.185004      6.142760
  F      -8.274298     -0.010377      6.573233
  C      -6.398156     -1.480258      6.372873
  C      -5.402295     -0.559389      7.017550
  O      -4.324314     -1.000318      7.402356
  C      -5.725879      0.937245      7.109344
  C      -5.944849     -2.729523      5.922692
  H      -3.261808     -6.401928      1.469887
  H      -4.654080     -5.934560      2.500583
  H      -4.662942     -5.525685      0.770768
  H      -6.022835     -3.881618      1.377966
  H      -7.304388     -1.790404      1.895300
  H      -1.502806     -0.096530      3.708580
  H      -2.158480     -0.935348      5.126109
  H      -2.535919     -2.159865      3.197859
  H      -5.364601     12.303882      2.152621
  H      -5.442593     11.495931      0.579372
  H      -4.069546     12.589839      0.947044
  H      -6.683613     10.328367      2.264160
  H      -7.800170      8.353176      3.297719
  H      -4.683900      5.824326      5.909857
  H      -4.958628      4.642212      4.632831
  H      -2.851007      8.455756      2.904043
  H      -7.999740     -6.173633      4.691225
  H      -6.586941     -6.786604      3.780086
  H      -7.555501     -5.413717      3.152991
  H      -8.808937     -3.970780      4.550878
  H      -9.660488     -1.772505      5.363783
  H      -6.476545      1.074636      7.912162
  H      -6.228931      1.229338      6.175851
  H      -4.897567     -2.989390      6.081004
86
Coordinates from ORCA-job orca E -6451.530270903771
  N      -1.998973      1.195038      5.387844
  Mo     -3.470825      2.380637      5.908309
  N      -4.581691      1.723625      7.395692
  C      -4.069590      1.854463      8.764769
  C      -2.545332      1.906058      8.724555
  N      -2.080723      2.762641      7.592383
  C      -0.728425      2.338229      7.110445
  C      -0.830040      1.079215      6.245411
  C      -2.141523      4.221379      7.898116
  C      -2.251885      4.995908      6.586459
  N      -3.266085      4.362826      5.731032
  H       0.101062      0.988367      5.654336
  H      -0.891822      0.168161      6.874690
  H      -0.325261      3.164146      6.510168
  H      -0.055140      2.178011      7.970073
  H      -2.505035      6.048097      6.801523
  H      -1.274201      5.020196      6.073385
  H      -3.050288      4.380825      8.495902
  H      -1.266611      4.531463      8.497841
  H      -4.363984      0.993778      9.387275
  H      -4.484121      2.760612      9.249222
  H      -2.174183      0.892068      8.525042
  H      -2.111691      2.259798      9.676454
  C      -4.049844     -5.514328      1.500614
  C      -3.380419     -4.213511      1.878555
  O      -2.155864     -4.133167      1.946665
  C      -4.247634     -3.040855      2.208786
  C      -5.615916     -2.987333      1.880658
  C      -6.353639     -1.849161      2.220964
  C      -5.747530     -0.805323      2.896106
  F      -6.526029      0.259326      3.223502
  C      -4.374358     -0.811480      3.274435
  C      -3.727791      0.205796      4.039228
  O      -4.354055      1.277935      4.463805
  C      -2.302522      0.065058      4.521548
  C      -3.658781     -1.972928      2.883091
  C      -4.595611     11.790627      1.234506
  C      -3.823611     10.648395      1.855921
  O      -2.596955     10.649832      1.871330
  C      -4.593454      9.511480      2.456029
  C      -5.998530      9.491197      2.501811
  C      -6.668621      8.418426      3.080384
  C      -5.927950      7.370689      3.617723
  F      -6.623414      6.347404      4.170567
  C      -4.524566      7.337258      3.588085
  C      -3.650817      6.237226      4.137501
  O      -2.479053      6.170808      3.791982
  C      -4.235499      5.255044      5.154904
  C      -3.885088      8.431665      2.991750
  C      -7.030473     -5.936083      4.056092
  C      -6.113473     -4.961594      4.764543
  O      -4.920014     -5.213690      4.907225
  C      -6.701706     -3.690798      5.287739
  C      -8.065016     -3.383335      5.133754
  C      -8.578160     -2.188102      5.622920
  C      -7.720214     -1.297877      6.258495
  F      -8.268519     -0.154493      6.738250
  C      -6.351260     -1.552499      6.437302
  C      -5.367028     -0.616571      7.078413
  O      -4.268028     -1.033460      7.429426
  C      -5.731700      0.867608      7.212250
  C      -5.871365     -2.773361      5.939067
  H      -3.283033     -6.258085      1.258742
  H      -4.650052     -5.867948      2.353151
  H      -4.727709     -5.388701      0.643713
  H      -6.101918     -3.806482      1.352467
  H      -7.413402     -1.763207      1.977293
  H      -1.596314     -0.003443      3.668286
  H      -2.193432     -0.884246      5.085374
  H      -2.599328     -2.063313      3.122433
  H      -5.238908     12.278606      1.982934
  H      -5.253502     11.429587      0.429338
  H      -3.888706     12.522385      0.829674
  H      -6.579742     10.314621      2.086324
  H      -7.757236      8.376372      3.122451
  H      -4.779287      5.852123      5.918450
  H      -5.011385      4.668505      4.633156
  H      -2.794993      8.433457      2.948002
  H      -7.846813     -6.262164      4.718466
  H      -6.451074     -6.810940      3.742317
  H      -7.493234     -5.466740      3.174800
  H      -8.735721     -4.077665      4.627863
  H      -9.632993     -1.931073      5.524357
  H      -6.459852      0.964774      8.041315
  H      -6.272766      1.165741      6.302020
  H      -4.811577     -3.001812      6.057897
86
Coordinates from ORCA-job orca E -6451.531288127111
  N      -2.063731      1.248817      5.393140
  Mo     -3.543253      2.395229      5.980522
  N      -4.602047      1.684053      7.480150
  C      -4.057945      1.796249      8.839184
  C      -2.536179      1.879273      8.762404
  N      -2.117964      2.765196      7.634531
  C      -0.771771      2.375383      7.107225
  C      -0.877839      1.127742      6.227176
  C      -2.199001      4.216576      7.970655
  C      -2.351617      5.018314      6.680629
  N      -3.366099      4.378659      5.827980
  H       0.043561      1.050443      5.619388
  H      -0.924218      0.208065      6.845146
  H      -0.404656      3.217675      6.506280
  H      -0.069909      2.217233      7.943990
  H      -2.634402      6.055581      6.931164
  H      -1.384754      5.087755      6.151606
  H      -3.097663      4.346387      8.590401
  H      -1.317612      4.530940      8.558484
  H      -4.320389      0.916601      9.449213
  H      -4.477840      2.683166      9.353565
  H      -2.149480      0.877213      8.534766
  H      -2.086249      2.225653      9.709430
  C      -4.086940     -5.380626      1.340349
  C      -3.436297     -4.081391      1.756012
  O      -2.212369     -3.974825      1.791005
  C      -4.319033     -2.942164      2.155224
  C      -5.698048     -2.909785      1.872813
  C      -6.449570     -1.800195      2.272937
  C      -5.844390     -0.763355      2.959550
  F      -6.634288      0.273995      3.342099
  C      -4.459912     -0.750269      3.294245
  C      -3.810790      0.258572      4.068220
  O      -4.441792      1.310360      4.533454
  C      -2.371049      0.131565      4.510458
  C      -3.732385     -1.883254      2.846238
  C      -4.445189     11.701761      1.077680
  C      -3.709760     10.573692      1.766054
  O      -2.484312     10.559822      1.820984
  C      -4.514221      9.469771      2.382518
  C      -5.920226      9.469073      2.384854
  C      -6.622110      8.426311      2.980567
  C      -5.913081      7.388820      3.577259
  F      -6.639878      6.396148      4.145004
  C      -4.509804      7.336225      3.592623
  C      -3.667151      6.243439      4.200652
  O      -2.480939      6.167500      3.909336
  C      -4.299694      5.276537      5.203369
  C      -3.838038      8.401322      2.978666
  C      -6.918534     -5.977413      4.046352
  C      -6.006856     -4.976353      4.724215
  O      -4.799753     -5.185080      4.809952
  C      -6.618508     -3.738202      5.295781
  C      -7.995770     -3.474126      5.195627
  C      -8.531737     -2.309362      5.731537
  C      -7.683446     -1.406558      6.362755
  F      -8.253202     -0.295899      6.891089
  C      -6.301791     -1.619143      6.490273
  C      -5.329670     -0.668832      7.129351
  O      -4.210794     -1.060902      7.443997
  C      -5.733601      0.800474      7.307872
  C      -5.797987     -2.808979      5.943006
  H      -3.311347     -6.091521      1.035703
  H      -4.645485     -5.790710      2.195809
  H      -4.799439     -5.233431      0.515420
  H      -6.182833     -3.722550      1.333679
  H      -7.518386     -1.731049      2.066051
  H      -1.686091      0.093612      3.637985
  H      -2.231050     -0.827560      5.050327
  H      -2.664008     -1.956634      3.049193
  H      -5.106209     12.225141      1.785773
  H      -5.080952     11.318864      0.264820
  H      -3.715449     12.409188      0.670071
  H      -6.476907     10.284190      1.922050
  H      -7.712037      8.400074      2.990852
  H      -4.863976      5.886610      5.941585
  H      -5.062401      4.693774      4.658643
  H      -2.747089      8.387310      2.969021
  H      -7.690844     -6.340693      4.741549
  H      -6.321963     -6.826583      3.696141
  H      -7.439781     -5.518430      3.192399
  H      -8.659530     -4.178437      4.694167
  H      -9.597378     -2.086493      5.673846
  H      -6.439148      0.856253      8.160003
  H      -6.309825      1.103870      6.421089
  H      -4.727752     -3.003954      6.020497
86
Coordinates from ORCA-job orca E -6451.532150495927
  N      -2.118462      1.300414      5.404991
  Mo     -3.601231      2.410248      6.052706
  N      -4.610782      1.646619      7.560590
  C      -4.036938      1.739937      8.909179
  C      -2.518626      1.851929      8.800088
  N      -2.143558      2.766864      7.679947
  C      -0.805731      2.412190      7.108651
  C      -0.916401      1.175765      6.214677
  C      -2.241993      4.209018      8.049294
  C      -2.439389      5.039893      6.784825
  N      -3.453197      4.395810      5.934123
  H      -0.005761      1.112912      5.589452
  H      -0.946126      0.247853      6.821113
  H      -0.475803      3.270454      6.508546
  H      -0.075996      2.256804      7.921697
  H      -2.751953      6.059281      7.073597
  H      -1.486232      5.156679      6.239993
  H      -3.127660      4.308188      8.692726
  H      -1.352960      4.526327      8.623594
  H      -4.270957      0.842741      9.504877
  H      -4.460161      2.607830      9.452174
  H      -2.119269      0.861680      8.544937
  H      -2.053620      2.190030      9.742702
  C      -4.127156     -5.250330      1.209378
  C      -3.491029     -3.955490      1.660986
  O      -2.268453     -3.833714      1.687400
  C      -4.383546     -2.844447      2.114496
  C      -5.769096     -2.827747      1.865449
  C      -6.529394     -1.742904      2.314223
  C      -5.925083     -0.714297      3.013819
  F      -6.722073      0.300086      3.440162
  C      -4.533469     -0.686763      3.316177
  C      -3.881589      0.312327      4.099959
  O      -4.514969      1.345005      4.604062
  C      -2.429969      0.196641      4.506276
  C      -3.798409     -1.795541      2.822288
  C      -4.329486     11.578053      0.914443
  C      -3.622348     10.466854      1.657728
  O      -2.398307     10.436028      1.731690
  C      -4.453627      9.401972      2.306344
  C      -5.859331      9.424070      2.288023
  C      -6.586161      8.417541      2.915091
  C      -5.902945      7.393438      3.562755
  F      -6.654649      6.437001      4.159529
  C      -4.501093      7.318845      3.601273
  C      -3.684080      6.237092      4.260780
  O      -2.489312      6.149626      4.008904
  C      -4.352846      5.294295      5.262222
  C      -3.803949      8.348193      2.955204
  C      -6.825757     -5.986132      4.002137
  C      -5.921850     -4.978225      4.680002
  O      -4.707869     -5.155433      4.726304
  C      -6.548037     -3.767424      5.292205
  C      -7.932539     -3.533002      5.227601
  C      -8.483424     -2.394834      5.803914
  C      -7.642262     -1.488823      6.440241
  F      -8.224975     -0.405502      7.009263
  C      -6.253944     -1.672171      6.532006
  C      -5.291774     -0.714884      7.175927
  O      -4.158911     -1.088484      7.460760
  C      -5.725422      0.740041      7.396247
  C      -5.734736     -2.835420      5.944194
  H      -3.345308     -5.934869      0.863420
  H      -4.660421     -5.703452      2.058710
  H      -4.858447     -5.086561      0.404488
  H      -6.253449     -3.633708      1.316102
  H      -7.603829     -1.686851      2.134772
  H      -1.764238      0.187132      3.618331
  H      -2.264415     -0.771129      5.023021
  H      -2.724616     -1.856220      2.998532
  H      -4.992971     12.138435      1.590984
  H      -4.958547     11.172581      0.107432
  H      -3.582614     12.257718      0.491179
  H      -6.395895     10.228527      1.784872
  H      -7.676329      8.409474      2.911374
  H      -4.931521      5.921645      5.974187
  H      -5.106388      4.710293      4.705684
  H      -2.713429      8.316532      2.963004
  H      -7.572236     -6.381326      4.708005
  H      -6.218105     -6.813305      3.620060
  H      -7.378936     -5.523355      3.170754
  H      -8.590598     -4.240167      4.722854
  H      -9.554789     -2.195717      5.774214
  H      -6.409651      0.759534      8.267180
  H      -6.331506      1.048528      6.531477
  H      -4.658938     -3.007028      5.993103
86
Coordinates from ORCA-job orca E -6451.532906881423
  N      -2.166749      1.353504      5.423184
  Mo     -3.650231      2.427973      6.125596
  N      -4.612284      1.611086      7.637849
  C      -4.010900      1.685567      8.975781
  C      -2.496999      1.826966      8.838596
  N      -2.162491      2.771212      7.729641
  C      -0.834327      2.453041      7.116433
  C      -0.948156      1.228789      6.207243
  C      -2.276617      4.202159      8.134776
  C      -2.520913      5.063310      6.899299
  N      -3.533090      4.416577      6.050049
  H      -0.049320      1.183925      5.563701
  H      -0.957820      0.292132      6.800687
  H      -0.541669      3.327486      6.520081
  H      -0.077888      2.300273      7.905329
  H      -2.862033      6.062358      7.227447
  H      -1.583950      5.227987      6.339355
  H      -3.146889      4.269271      8.802846
  H      -1.379350      4.522095      8.694271
  H      -4.217849      0.771517      9.555490
  H      -4.437509      2.533775      9.546463
  H      -2.085641      0.848916      8.557070
  H      -2.018911      2.156308      9.777656
  C      -4.172094     -5.114514      1.087415
  C      -3.542849     -3.834225      1.588096
  O      -2.321171     -3.702446      1.605314
  C      -4.440453     -2.745391      2.083361
  C      -5.830099     -2.740391      1.858501
  C      -6.596528     -1.678109      2.348611
  C      -5.993238     -0.658958      3.062772
  F      -6.795754      0.332963      3.529322
  C      -4.596671     -0.619377      3.339455
  C      -3.942569      0.369408      4.133532
  O      -4.577985      1.382997      4.674897
  C      -2.481195      0.264505      4.507337
  C      -3.856200     -1.706370      2.806459
  C      -4.231511     11.420429      0.742477
  C      -3.548672     10.329166      1.536316
  O      -2.325686     10.275712      1.613997
  C      -4.403256      9.311290      2.228638
  C      -5.808214      9.361342      2.203659
  C      -6.557043      8.398805      2.872212
  C      -5.896933      7.390644      3.567164
  F      -6.670958      6.477285      4.201975
  C      -4.497001      7.289345      3.615643
  C      -3.702882      6.221902      4.324740
  O      -2.504328      6.115176      4.098011
  C      -4.401519      5.312254      5.334932
  C      -3.777473      8.274972      2.926905
  C      -6.747773     -5.980405      3.942725
  C      -5.849277     -4.967783      4.620337
  O      -4.631980     -5.124525      4.642790
  C      -6.485917     -3.784453      5.274864
  C      -7.875575     -3.576104      5.242636
  C      -8.437482     -2.464316      5.858702
  C      -7.601356     -1.558405      6.501782
  F      -8.193842     -0.502771      7.111419
  C      -6.208110     -1.715896      6.561113
  C      -5.253038     -0.754997      7.210619
  O      -4.108216     -1.113335      7.466192
  C      -5.711141      0.684923      7.476566
  C      -5.677770     -2.853504      5.934525
  H      -3.387508     -5.775891      0.704526
  H      -4.691652     -5.609395      1.921652
  H      -4.913595     -4.924692      0.297853
  H      -6.314244     -3.539362      1.298840
  H      -7.674874     -1.633188      2.190831
  H      -1.833222      0.283460      3.606639
  H      -2.292795     -0.711447      5.000657
  H      -2.778935     -1.757522      2.962964
  H      -4.885355     12.023042      1.391367
  H      -4.866381     10.991952     -0.047976
  H      -3.469873     12.065497      0.292311
  H      -6.326763     10.153134      1.662987
  H      -7.647134      8.412682      2.865172
  H      -4.986669      5.961464      6.021177
  H      -5.151597      4.725140      4.776259
  H      -2.687887      8.222137      2.941704
  H      -7.475121     -6.398261      4.655524
  H      -6.133051     -6.791031      3.537220
  H      -7.323046     -5.514164      3.128701
  H      -8.529395     -4.283364      4.732666
  H      -9.512883     -2.286124      5.854857
  H      -6.374329      0.668175      8.363755
  H      -6.344045      1.001648      6.634604
  H      -4.598156     -3.005246      5.958538
86
Coordinates from ORCA-job orca E -6451.533553455500
  N      -2.215520      1.406566      5.446357
  Mo     -3.697617      2.445553      6.199938
  N      -4.611801      1.577738      7.715576
  C      -3.983893      1.636684      9.041522
  C      -2.475913      1.808452      8.877398
  N      -2.181388      2.780098      7.781019
  C      -0.863953      2.498475      7.128489
  C      -0.979147      1.287097      6.202771
  C      -2.310154      4.198638      8.220902
  C      -2.601988      5.086845      7.014899
  N      -3.612506      4.437177      6.169109
  H      -0.093571      1.264745      5.539954
  H      -0.963761      0.341426      6.781656
  H      -0.606503      3.387898      6.537831
  H      -0.082533      2.348797      7.893405
  H      -2.968039      6.064995      7.379705
  H      -1.682478      5.295603      6.441048
  H      -3.162964      4.234120      8.913472
  H      -1.404492      4.522707      8.763811
  H      -4.163260      0.707568      9.606164
  H      -4.413826      2.465465      9.637779
  H      -2.052666      0.843014      8.571172
  H      -1.985554      2.129969      9.812751
  C      -4.208562     -4.965338      0.956584
  C      -3.587692     -3.698595      1.500465
  O      -2.366754     -3.560764      1.522919
  C      -4.491630     -2.639291      2.045524
  C      -5.885266     -2.649910      1.847255
  C      -6.658430     -1.615375      2.383517
  C      -6.057296     -0.607558      3.115373
  F      -6.866103      0.356129      3.628034
  C      -4.656284     -0.552632      3.365218
  C      -4.001102      0.425518      4.170706
  O      -4.639146      1.418471      4.748504
  C      -2.531248      0.333742      4.512426
  C      -3.909608     -1.612630      2.787799
  C      -4.135272     11.232334      0.569250
  C      -3.477266     10.159250      1.407558
  O      -2.255762     10.076095      1.481923
  C      -4.355137      9.197912      2.149767
  C      -5.758413      9.285265      2.127646
  C      -6.529496      8.375326      2.842596
  C      -5.893488      7.382080      3.580233
  F      -6.690085      6.520171      4.257981
  C      -4.496509      7.244990      3.629212
  C      -3.726833      6.190340      4.383826
  O      -2.527522      6.056706      4.174453
  C      -4.452159      5.326752      5.413414
  C      -3.754259      8.178534      2.893174
  C      -6.677261     -5.955197      3.868823
  C      -5.784367     -4.949917      4.564287
  O      -4.563791     -5.079624      4.551779
  C      -6.429506     -3.795627      5.262218
  C      -7.823155     -3.613416      5.262103
  C      -8.393857     -2.529082      5.918039
  C      -7.561863     -1.623603      6.566809
  F      -8.162361     -0.595815      7.215432
  C      -6.164701     -1.754852      6.593904
  C      -5.215069     -0.790617      7.246118
  O      -4.058204     -1.132458      7.469469
  C      -5.694929      0.633425      7.556610
  C      -5.625540     -2.866350      5.929028
  H      -3.420138     -5.604030      0.544165
  H      -4.717886     -5.496929      1.774547
  H      -4.957226     -4.753779      0.179727
  H      -6.368172     -3.439801      1.273767
  H      -7.740354     -1.584241      2.248518
  H      -1.901434      0.383065      3.600217
  H      -2.319217     -0.649886      4.980571
  H      -2.828942     -1.651356      2.922531
  H      -4.769282     11.880569      1.193388
  H      -4.785529     10.786212     -0.198653
  H      -3.359060     11.835865      0.087466
  H      -6.258140     10.065229      1.553078
  H      -7.618850      8.418431      2.839591
  H      -5.034181      6.005383      6.073017
  H      -5.206085      4.736240      4.863105
  H      -2.666436      8.097389      2.907398
  H      -7.386844     -6.406234      4.579091
  H      -6.056173     -6.742372      3.428325
  H      -7.271734     -5.471356      3.079150
  H      -8.473514     -4.319907      4.746761
  H      -9.472273     -2.371864      5.940206
  H      -6.336110      0.581655      8.458458
  H      -6.353785      0.957662      6.738040
  H      -4.543034     -2.998251      5.928512
86
Coordinates from ORCA-job orca E -6451.534109611317
  N      -2.266191      1.464048      5.474823
  Mo     -3.745702      2.465110      6.277987
  N      -4.612919      1.546616      7.793878
  C      -3.959718      1.589590      9.107165
  C      -2.459060      1.793845      8.917275
  N      -2.204419      2.793834      7.837088
  C      -0.897871      2.549761      7.148481
  C      -1.012123      1.353054      6.203375
  C      -2.348358      4.198550      8.312640
  C      -2.684167      5.111386      7.136434
  N      -3.692283      4.459368      6.293244
  H      -0.140486      1.357655      5.522012
  H      -0.968606      0.397709      6.764818
  H      -0.672288      3.453530      6.566424
  H      -0.094206      2.402680      7.890592
  H      -3.071289      6.068502      7.535459
  H      -1.780612      5.360102      6.552814
  H      -3.183971      4.202074      9.026595
  H      -1.435863      4.527658      8.840548
  H      -4.110064      0.645273      9.654906
  H      -4.393270      2.396997      9.729744
  H      -2.023715      0.842895      8.583970
  H      -1.956950      2.105537      9.849762
  C      -4.252768     -4.798922      0.817798
  C      -3.636909     -3.553578      1.414204
  O      -2.417280     -3.402875      1.423846
  C      -4.545302     -2.526830      2.011377
  C      -5.942671     -2.556127      1.842904
  C      -6.721092     -1.551827      2.426621
  C      -6.120966     -0.554990      3.174191
  F      -6.934617      0.378348      3.733684
  C      -4.715763     -0.482071      3.394735
  C      -4.059366      0.485362      4.211540
  O      -4.700337      1.455931      4.824816
  C      -2.582012      0.408832      4.521681
  C      -3.964429     -1.512409      2.771039
  C      -4.038435     11.007982      0.387020
  C      -3.405951      9.955028      1.269384
  O      -2.187127      9.831945      1.331661
  C      -4.306155      9.062633      2.068864
  C      -5.705818      9.198350      2.058557
  C      -6.498437      8.352573      2.826565
  C      -5.887582      7.374277      3.604336
  F      -6.705567      6.576488      4.333477
  C      -4.495588      7.190743      3.644912
  C      -3.752761      6.148492      4.443388
  O      -2.557070      5.975065      4.241290
  C      -4.503600      5.342560      5.499818
  C      -3.731183      8.060723      2.855197
  C      -6.602366     -5.923038      3.788447
  C      -5.714326     -4.917449      4.489825
  O      -4.492050     -5.022809      4.449791
  C      -6.367691     -3.799296      5.238513
  C      -7.764632     -3.648254      5.275234
  C      -8.343173     -2.595079      5.973952
  C      -7.515757     -1.689524      6.628069
  F      -8.123084     -0.691786      7.316567
  C      -6.115896     -1.790832      6.620903
  C      -5.173035     -0.822266      7.275410
  O      -4.004600     -1.144154      7.467302
  C      -5.677488      0.582557      7.632275
  C      -5.568394     -2.872088      5.913773
  H      -3.463621     -5.408139      0.364185
  H      -4.745314     -5.375518      1.615467
  H      -5.014667     -4.557715      0.062812
  H      -6.424797     -3.336718      1.256086
  H      -7.806220     -1.536435      2.316545
  H      -1.970885      0.490111      3.599153
  H      -2.345535     -0.581858      4.962568
  H      -2.880612     -1.536964      2.882059
  H      -4.641486     11.707995      0.985539
  H      -4.713853     10.547336     -0.350027
  H      -3.248748     11.559610     -0.133628
  H      -6.185814      9.966570      1.452075
  H      -7.585595      8.434071      2.834976
  H      -5.072039      6.057783      6.131800
  H      -5.269571      4.751998      4.966148
  H      -2.646664      7.942716      2.861938
  H      -7.289207     -6.404641      4.500861
  H      -5.975697     -6.686764      3.315754
  H      -7.220501     -5.428741      3.023714
  H      -8.411604     -4.353797      4.754383
  H      -9.423865     -2.461791      6.024482
  H      -6.297613      0.492451      8.545742
  H      -6.360957      0.912757      6.836569
  H      -4.483579     -2.980064      5.885479
86
Coordinates from ORCA-job orca E -6451.534526148813
  N      -2.318270      1.525727      5.495097
  Mo     -3.796672      2.484720      6.345857
  N      -4.614154      1.516319      7.860874
  C      -3.932748      1.543434      9.159574
  C      -2.441213      1.784368      8.942306
  N      -2.231295      2.814510      7.881355
  C      -0.936260      2.613542      7.157511
  C      -1.044995      1.431229      6.193002
  C      -2.394291      4.203936      8.393645
  C      -2.774441      5.137707      7.248022
  N      -3.779839      4.480751      6.408075
  H      -0.189589      1.468016      5.492473
  H      -0.967430      0.467288      6.735627
  H      -0.746054      3.531823      6.585477
  H      -0.110978      2.473157      7.876774
  H      -3.180971      6.072736      7.679674
  H      -1.886869      5.425708      6.656855
  H      -3.212752      4.172813      9.126232
  H      -1.477041      4.540823      8.907953
  H      -4.050550      0.583951      9.688767
  H      -4.369079      2.326923      9.810213
  H      -1.992887      0.851357      8.577479
  H      -1.926124      2.084884      9.871480
  C      -4.302489     -4.642077      0.693985
  C      -3.689575     -3.415583      1.331394
  O      -2.471276     -3.254510      1.331973
  C      -4.600097     -2.421613      1.978276
  C      -6.000273     -2.470160      1.838870
  C      -6.781987     -1.495580      2.466769
  C      -6.181880     -0.508780      3.227336
  F      -6.998156      0.396024      3.828688
  C      -4.773432     -0.417144      3.419299
  C      -4.116599      0.541414      4.245577
  O      -4.762347      1.488162      4.891403
  C      -2.632078      0.485567      4.524727
  C      -4.019435     -1.418508      2.752873
  C      -3.928784     10.788910      0.235149
  C      -3.327374      9.749376      1.154409
  O      -2.113726      9.579992      1.208368
  C      -4.252241      8.929555      2.001925
  C      -5.645346      9.121499      2.000502
  C      -6.461862      8.342372      2.812666
  C      -5.881359      7.374398      3.625643
  F      -6.722616      6.642579      4.396399
  C      -4.497246      7.137052      3.660522
  C      -3.786978      6.102407      4.497890
  O      -2.597705      5.882654      4.302555
  C      -4.563224      5.359374      5.582136
  C      -3.708299      7.940343      2.825364
  C      -6.523712     -5.901064      3.723038
  C      -5.643622     -4.895585      4.434826
  O      -4.420577     -4.971066      4.366395
  C      -6.305961     -3.810271      5.223420
  C      -7.704855     -3.691491      5.293059
  C      -8.290730     -2.666174      6.026430
  C      -7.469455     -1.756180      6.681739
  F      -8.083604     -0.785459      7.402567
  C      -6.068175     -1.826455      6.644097
  C      -5.132883     -0.852339      7.299477
  O      -3.952944     -1.150253      7.457252
  C      -5.660291      0.532782      7.698331
  C      -5.512874     -2.880433      5.902220
  H      -3.514443     -5.224702      0.205111
  H      -4.778778     -5.255797      1.473593
  H      -5.077514     -4.376559     -0.039135
  H      -6.481925     -3.241972      1.240286
  H      -7.869365     -1.495900      2.380899
  H      -2.041033      0.599372      3.592589
  H      -2.367831     -0.509642      4.938520
  H      -2.933215     -1.428202      2.840674
  H      -4.496918     11.536507      0.809716
  H      -4.630420     10.324772     -0.474634
  H      -3.124728     11.286770     -0.316735
  H      -6.101471      9.881533      1.365996
  H      -7.544658      8.467945      2.829121
  H      -5.108781      6.113788      6.187733
  H      -5.347189      4.774529      5.068796
  H      -2.629323      7.779433      2.826841
  H      -7.188951     -6.414775      4.433222
  H      -5.890156     -6.638998      3.219649
  H      -7.163389     -5.397338      2.982612
  H      -8.347677     -4.399516      4.770665
  H      -9.372652     -2.557794      6.102758
  H      -6.257751      0.407123      8.622682
  H      -6.368261      0.865448      6.925406
  H      -4.426860     -2.963770      5.849441
86
Coordinates from ORCA-job orca E -6451.534833947887
  N      -2.372287      1.591403      5.499268
  Mo     -3.849175      2.502951      6.399124
  N      -4.609829      1.485856      7.913618
  C      -3.895780      1.498762      9.194742
  C      -2.416197      1.780290      8.946017
  N      -2.258513      2.840634      7.905844
  C      -0.978222      2.689911      7.144650
  C      -1.078365      1.521678      6.161593
  C      -2.443501      4.212901      8.455472
  C      -2.871437      5.163320      7.341669
  N      -3.875008      4.499332      6.506577
  H      -0.243452      1.595531      5.439822
  H      -0.959790      0.550945      6.683870
  H      -0.831157      3.622887      6.583957
  H      -0.130012      2.562007      7.839094
  H      -3.294749      6.075941      7.804388
  H      -2.002063      5.489190      6.741926
  H      -3.243141      4.144221      9.205908
  H      -1.522636      4.560257      8.955974
  H      -3.977285      0.525076      9.704545
  H      -4.332682      2.256673      9.874696
  H      -1.955144      0.868316      8.546145
  H      -1.885142      2.070144      9.869602
  C      -4.356228     -4.515577      0.602444
  C      -3.746379     -3.306169      1.275564
  O      -2.529363     -3.136623      1.271182
  C      -4.658178     -2.340092      1.961495
  C      -6.060117     -2.408534      1.849338
  C      -6.843902     -1.459309      2.512690
  C      -6.243713     -0.476900      3.278527
  F      -7.061539      0.403659      3.912949
  C      -4.832994     -0.364922      3.442709
  C      -4.176035      0.590552      4.271961
  O      -4.826623      1.513855      4.946899
  C      -2.684626      0.560987      4.517699
  C      -4.077569     -1.342369      2.743164
  C      -3.804388     10.606069      0.133500
  C      -3.240662      9.577530      1.088345
  O      -2.033977      9.366221      1.149115
  C      -4.194426      8.819088      1.960432
  C      -5.579875      9.059621      1.950508
  C      -6.423845      8.335025      2.784864
  C      -5.878418      7.373492      3.629174
  F      -6.746274      6.692369      4.416573
  C      -4.503229      7.090345      3.675173
  C      -3.829628      6.060541      4.547249
  O      -2.646493      5.799818      4.366163
  C      -4.631522      5.375185      5.652636
  C      -3.686194      7.838622      2.816284
  C      -6.446797     -5.892144      3.674332
  C      -5.575310     -4.883906      4.392886
  O      -4.352135     -4.939543      4.312813
  C      -6.245998     -3.824535      5.208759
  C      -7.645539     -3.731029      5.300735
  C      -8.237085     -2.728406      6.060468
  C      -7.421799     -1.815551      6.719120
  F      -8.041364     -0.867403      7.465117
  C      -6.020240     -1.860954      6.659771
  C      -5.091193     -0.882172      7.315639
  O      -3.903371     -1.160165      7.448126
  C      -5.637954      0.483551      7.753480
  C      -5.459104     -2.893031      5.892046
  H      -3.568401     -5.076177      0.088397
  H      -4.823428     -5.159324      1.362773
  H      -5.138517     -4.229164     -0.114906
  H      -6.541379     -3.176199      1.245412
  H      -7.932663     -1.475912      2.450118
  H      -2.116941      0.703942      3.575118
  H      -2.389792     -0.434968      4.907753
  H      -2.989738     -1.336452      2.809396
  H      -4.347488     11.391034      0.681473
  H      -4.520340     10.142891     -0.562314
  H      -2.983048     11.057638     -0.432441
  H      -6.008643      9.814025      1.290951
  H      -7.501672      8.497738      2.794263
  H      -5.151811      6.165231      6.234218
  H      -5.433914      4.800700      5.156510
  H      -2.613525      7.640311      2.825174
  H      -7.098837     -6.426177      4.381518
  H      -5.806743     -6.612731      3.154453
  H      -7.099267     -5.385504      2.947263
  H      -8.284350     -4.441004      4.776240
  H      -9.319327     -2.639989      6.155086
  H      -6.212249      0.326747      8.687901
  H      -6.369288      0.816240      7.002815
  H      -4.372837     -2.956600      5.822083
86
Coordinates from ORCA-job orca E -6451.535101696504
  N      -2.427678      1.660303      5.507331
  Mo     -3.901643      2.521338      6.456781
  N      -4.601809      1.455884      7.968434
  C      -3.855454      1.456682      9.231342
  C      -2.389766      1.779653      8.952225
  N      -2.285757      2.868000      7.933719
  C      -1.022573      2.770286      7.135856
  C      -1.113740      1.618057      6.132555
  C      -2.491456      4.222070      8.520447
  C      -2.967220      5.186510      7.438716
  N      -3.970891      4.516745      6.608230
  H      -0.302375      1.732484      5.389723
  H      -0.951150      0.641243      6.630641
  H      -0.921866      3.717535      6.589226
  H      -0.152062      2.656760      7.804810
  H      -3.403271      6.077805      7.930470
  H      -2.117427      5.546778      6.829983
  H      -3.270996      4.115704      9.287623
  H      -1.567614      4.580049      9.007706
  H      -3.900816      0.470476      9.721067
  H      -4.291990      2.188774      9.939427
  H      -1.916770      0.889603      8.518489
  H      -1.842525      2.060677      9.869035
  C      -4.404145     -4.376031      0.503218
  C      -3.797887     -3.189874      1.220883
  O      -2.582179     -3.011505      1.214019
  C      -4.711823     -2.252185      1.942385
  C      -6.114375     -2.339415      1.851720
  C      -6.900850     -1.417887      2.550347
  C      -6.302424     -0.442613      3.326321
  F      -7.122606      0.409992      3.994890
  C      -4.890578     -0.310381      3.467050
  C      -4.234913      0.641462      4.301093
  O      -4.889795      1.539851      5.005408
  C      -2.737993      0.640003      4.513861
  C      -4.132902     -1.261894      2.735041
  C      -3.683957     10.386711      0.022024
  C      -3.159779      9.371217      1.012715
  O      -1.962727      9.111822      1.077985
  C      -4.140026      8.688423      1.917464
  C      -5.514167      8.986983      1.905045
  C      -6.382966      8.329300      2.768986
  C      -5.873860      7.376000      3.644967
  F      -6.764438      6.760106      4.459926
  C      -4.511395      7.038087      3.695972
  C      -3.876497      6.014433      4.602092
  O      -2.707299      5.696305      4.423073
  C      -4.701314      5.391892      5.730334
  C      -3.668582      7.719984      2.807359
  C      -6.373023     -5.870781      3.616580
  C      -5.510039     -4.862930      4.345990
  O      -4.287696     -4.888962      4.242229
  C      -6.188624     -3.833027      5.192077
  C      -7.587913     -3.767840      5.308557
  C      -8.184724     -2.791056      6.097299
  C      -7.376020     -1.875195      6.760089
  F      -8.001010     -0.954576      7.535250
  C      -5.974873     -1.892776      6.676978
  C      -5.051001     -0.910329      7.334473
  O      -3.855366     -1.167465      7.435635
  C      -5.613163      0.436185      7.811097
  C      -5.408505     -2.899612      5.880192
  H      -3.614945     -4.913235     -0.033166
  H      -4.869091     -5.051888      1.236484
  H      -5.188393     -4.063883     -0.201430
  H      -6.594083     -3.101439      1.239464
  H      -7.990223     -1.450928      2.507958
  H      -2.194450      0.812449      3.562067
  H      -2.412597     -0.355681      4.879277
  H      -3.044204     -1.240592      2.783476
  H      -4.191425     11.213453      0.542015
  H      -4.421684      9.928483     -0.654042
  H      -2.846966     10.782187     -0.562620
  H      -5.914844      9.734444      1.220417
  H      -7.452919      8.537820      2.777038
  H      -5.187890      6.218917      6.289354
  H      -5.527229      4.833911      5.254687
  H      -2.605137      7.476820      2.818850
  H      -7.005239     -6.433240      4.319644
  H      -5.727230     -6.566790      3.070875
  H      -7.044946     -5.359149      2.910870
  H      -8.222380     -4.479676      4.781128
  H      -9.266714     -2.725167      6.211776
  H      -6.163712      0.250434      8.754623
  H      -6.366712      0.769617      7.083314
  H      -4.322556     -2.940993      5.791155
86
Coordinates from ORCA-job orca E -6451.535297223340
  N      -2.488249      1.726308      5.520149
  Mo     -3.955984      2.539338      6.517284
  N      -4.594038      1.429942      8.025155
  C      -3.817180      1.423021      9.269971
  C      -2.366487      1.785761      8.962041
  N      -2.314122      2.895943      7.962302
  C      -1.070234      2.847104      7.129611
  C      -1.155925      1.711254      6.107267
  C      -2.535475      4.233189      8.581561
  C      -3.058625      5.207637      7.531221
  N      -4.066422      4.532636      6.708924
  H      -0.370769      1.865545      5.343883
  H      -0.949538      0.729911      6.579401
  H      -1.013637      3.805816      6.596831
  H      -0.179027      2.747748      7.773156
  H      -3.502180      6.080235      8.049169
  H      -2.229784      5.596770      6.911198
  H      -3.292756      4.093305      9.365744
  H      -1.607925      4.601446      9.053813
  H      -3.828128      0.426887      9.741084
  H      -4.252801      2.130988     10.002947
  H      -1.882749      0.915805      8.499969
  H      -1.803642      2.062502      9.870638
  C      -4.449716     -4.230172      0.407887
  C      -3.850863     -3.064155      1.164753
  O      -2.636173     -2.878597      1.162690
  C      -4.768365     -2.160811      1.924546
  C      -6.170581     -2.272252      1.857919
  C      -6.960396     -1.383194      2.594314
  C      -6.365359     -0.414408      3.380862
  F      -7.188264      0.404491      4.087068
  C      -4.953427     -0.256963      3.495896
  C      -4.299375      0.691835      4.334291
  O      -4.956592      1.564467      5.068750
  C      -2.798234      0.718245      4.513611
  C      -4.192702     -1.178283      2.729430
  C      -3.569731     10.135571     -0.091178
  C      -3.085604      9.136715      0.935983
  O      -1.903335      8.815559      0.996784
  C      -4.088214      8.541877      1.877919
  C      -5.445068      8.911597      1.870167
  C      -6.335272      8.333319      2.768488
  C      -5.865250      7.386351      3.672925
  F      -6.774166      6.850215      4.522921
  C      -4.521941      6.978652      3.719815
  C      -3.931083      5.953798      4.652355
  O      -2.779261      5.575933      4.477098
  C      -4.772227      5.407398      5.810148
  C      -3.656105      7.583318      2.798051
  C      -6.290669     -5.833559      3.544833
  C      -5.437207     -4.823606      4.282518
  O      -4.215701     -4.826491      4.165769
  C      -6.123895     -3.827848      5.162072
  C      -7.522348     -3.791790      5.299360
  C      -8.125423     -2.845162      6.119565
  C      -7.324712     -1.929911      6.793183
  F      -7.955544     -1.041149      7.599789
  C      -5.924768     -1.918759      6.689904
  C      -5.008214     -0.933595      7.353948
  O      -3.806313     -1.170307      7.429113
  C      -5.586776      0.391480      7.869894
  C      -5.351988     -2.896012      5.861442
  H      -3.656381     -4.744856     -0.144354
  H      -4.914489     -4.934294      1.114177
  H      -5.233424     -3.897660     -0.288399
  H      -6.647790     -3.029196      1.237242
  H      -8.049662     -1.436969      2.573808
  H      -2.280127      0.920731      3.553633
  H      -2.443175     -0.276836      4.852359
  H      -3.103755     -1.137879      2.758673
  H      -4.026632     11.009184      0.398498
  H      -4.339475      9.688302     -0.738457
  H      -2.721332     10.461488     -0.701795
  H      -5.815428      9.654274      1.163471
  H      -7.392418      8.599521      2.781856
  H      -5.214420      6.274042      6.345686
  H      -5.627384      4.871595      5.361848
  H      -2.606829      7.284469      2.805793
  H      -6.903544     -6.421283      4.244531
  H      -5.639292     -6.506606      2.977201
  H      -6.981306     -5.320883      2.857907
  H      -8.151230     -4.502859      4.763923
  H      -9.206806     -2.802422      6.250646
  H      -6.113719      0.176682      8.820818
  H      -6.361864      0.724364      7.164827
  H      -4.266831     -2.914081      5.755586
86
Coordinates from ORCA-job orca E -6451.535347409445
  N      -2.533085      1.775433      5.552671
  Mo     -3.993246      2.558133      6.582465
  N      -4.591029      1.415979      8.081520
  C      -3.795270      1.398622      9.314344
  C      -2.354346      1.786157      8.990110
  N      -2.332235      2.911368      8.005848
  C      -1.101287      2.891626      7.152341
  C      -1.189008      1.772737      6.112200
  C      -2.557833      4.236103      8.649954
  C      -3.111278      5.221085      7.625919
  N      -4.127363      4.549132      6.810243
  H      -0.423432      1.956332      5.335522
  H      -0.954847      0.786315      6.560428
  H      -1.066331      3.858653      6.633025
  H      -0.198556      2.793788      7.779701
  H      -3.553780      6.081389      8.164606
  H      -2.296681      5.626945      6.997567
  H      -3.298729      4.074461      9.445568
  H      -1.626408      4.606973      9.112260
  H      -3.785916      0.394577      9.768248
  H      -4.229416      2.087956     10.065760
  H      -1.865078      0.929440      8.509040
  H      -1.781394      2.057886      9.893857
  C      -4.491974     -4.070265      0.314456
  C      -3.896398     -2.932326      1.115103
  O      -2.683537     -2.735244      1.107759
  C      -4.815428     -2.061096      1.909369
  C      -6.216579     -2.193517      1.863400
  C      -7.007618     -1.335765      2.635012
  C      -6.414675     -0.375762      3.433798
  F      -7.237703      0.410302      4.176295
  C      -5.003607     -0.196606      3.526485
  C      -4.349512      0.744901      4.372576
  O      -5.005892      1.595715      5.133294
  C      -2.846023      0.786377      4.528695
  C      -4.241657     -1.088623      2.727507
  C      -3.523364      9.850173     -0.222374
  C      -3.057824      8.880001      0.839881
  O      -1.887402      8.517405      0.895874
  C      -4.063309      8.372193      1.828698
  C      -5.403070      8.799795      1.831066
  C      -6.297428      8.302453      2.772534
  C      -5.848483      7.377489      3.709607
  F      -6.759417      6.920202      4.602256
  C      -4.523515      6.912725      3.747013
  C      -3.961601      5.901246      4.710461
  O      -2.832059      5.462832      4.530847
  C      -4.809025      5.429265      5.897636
  C      -3.652360      7.436850      2.781798
  C      -6.212371     -5.771267      3.459154
  C      -5.367176     -4.772650      4.221213
  O      -4.146292     -4.758435      4.099376
  C      -6.062794     -3.802159      5.121709
  C      -7.461306     -3.783608      5.261638
  C      -8.072770     -2.861106      6.102808
  C      -7.280828     -1.952081      6.795064
  F      -7.919218     -1.087604      7.621752
  C      -5.881475     -1.923151      6.689213
  C      -4.974735     -0.940697      7.370629
  O      -3.769756     -1.164337      7.437953
  C      -5.568861      0.364027      7.919480
  C      -5.299851     -2.876247      5.838802
  H      -3.696349     -4.561665     -0.255485
  H      -4.958186     -4.802629      0.990281
  H      -5.274195     -3.712537     -0.371239
  H      -6.692345     -2.944015      1.233676
  H      -8.096013     -1.408037      2.633388
  H      -2.346229      1.017338      3.565474
  H      -2.472318     -0.211250      4.839257
  H      -3.153194     -1.032294      2.740608
  H      -3.935490     10.762787      0.235029
  H      -4.323498      9.405168     -0.833391
  H      -2.675684     10.113798     -0.863367
  H      -5.756636      9.525645      1.098702
  H      -7.341472      8.615694      2.794886
  H      -5.200853      6.330504      6.414063
  H      -5.695568      4.922119      5.477801
  H      -2.617154      7.092582      2.781581
  H      -6.817730     -6.382778      4.144905
  H      -5.555936     -6.422830      2.872555
  H      -6.910150     -5.248171      2.787342
  H      -8.083568     -4.489765      4.712183
  H      -9.154347     -2.832501      6.236145
  H      -6.081168      0.123511      8.872216
  H      -6.357498      0.698400      7.230135
  H      -4.214830     -2.879852      5.729899
86
Coordinates from ORCA-job orca E -6451.535411905957
  N      -2.518591      1.751719      5.558629
  Mo     -3.980183      2.553154      6.573503
  N      -4.597539      1.425315      8.074095
  C      -3.810572      1.408372      9.312672
  C      -2.364029      1.781192      8.996521
  N      -2.324360      2.899114      8.004802
  C      -1.086078      2.860767      7.162585
  C      -1.178502      1.738074      6.127045
  C      -2.542882      4.230402      8.638243
  C      -3.081041      5.213431      7.604205
  N      -4.100496      4.545874      6.788291
  H      -0.405930      1.910546      5.354617
  H      -0.956990      0.751526      6.581681
  H      -1.033167      3.824858      6.639307
  H      -0.190657      2.754180      7.798855
  H      -3.516687      6.082228      8.134548
  H      -2.259888      5.606439      6.976254
  H      -3.290971      4.080543      9.429417
  H      -1.611814      4.596337      9.105254
  H      -3.813515      0.406770      9.771983
  H      -4.244285      2.105730     10.056795
  H      -1.878853      0.916701      8.525186
  H      -1.795123      2.054397      9.902401
  C      -4.486685     -4.089381      0.321232
  C      -3.888342     -2.950958      1.118453
  O      -2.674108     -2.761982      1.117431
  C      -4.805998     -2.073235      1.906942
  C      -6.207661     -2.196143      1.852505
  C      -6.997572     -1.331688      2.617530
  C      -6.402984     -0.375032      3.419124
  F      -7.224918      0.419242      4.154110
  C      -4.991475     -0.205619      3.520493
  C      -4.336000      0.733350      4.368596
  O      -4.990794      1.590865      5.123073
  C      -2.833226      0.763632      4.534470
  C      -4.230502     -1.103694      2.727272
  C      -3.555966      9.901665     -0.209158
  C      -3.077135      8.934605      0.850007
  O      -1.901542      8.589191      0.906047
  C      -4.077440      8.403282      1.831735
  C      -5.423381      8.810944      1.833611
  C      -6.312752      8.293978      2.769183
  C      -5.852309      7.369553      3.700998
  F      -6.758823      6.892537      4.587853
  C      -4.520751      6.923497      3.738196
  C      -3.947008      5.913184      4.696341
  O      -2.810275      5.493136      4.517989
  C      -4.788112      5.428184      5.882086
  C      -3.655025      7.466725      2.778599
  C      -6.216017     -5.780006      3.479939
  C      -5.374015     -4.773280      4.234735
  O      -4.152589     -4.761241      4.117919
  C      -6.071910     -3.798850      5.129283
  C      -7.470804     -3.780091      5.265328
  C      -8.085016     -2.854036      6.100597
  C      -7.295180     -1.942283      6.791636
  F      -7.936190     -1.075256      7.613722
  C      -5.895385     -1.913894      6.689965
  C      -4.990105     -0.931349      7.373361
  O      -3.785292     -1.155619      7.442549
  C      -5.581749      0.378891      7.911155
  C      -5.311001     -2.870033      5.844837
  H      -3.690631     -4.590102     -0.240010
  H      -4.963152     -4.813638      0.998804
  H      -5.261223     -3.730922     -0.372726
  H      -6.684723     -2.944171      1.220720
  H      -8.086429     -1.396075      2.608423
  H      -2.325649      0.989719      3.574090
  H      -2.468836     -0.236487      4.848311
  H      -3.141873     -1.054135      2.746008
  H      -3.983554     10.805542      0.251339
  H      -4.347765      9.446668     -0.823694
  H      -2.711292     10.181646     -0.847218
  H      -5.785690      9.536424      1.105121
  H      -7.361391      8.591527      2.790764
  H      -5.184458      6.323516      6.404951
  H      -5.672423      4.918279      5.460883
  H      -2.614879      7.137770      2.778512
  H      -6.819534     -6.387952      4.170574
  H      -5.557350     -6.434165      2.898755
  H      -6.915562     -5.265265      2.803624
  H      -8.091224     -4.488463      4.716740
  H      -9.167012     -2.824910      6.230337
  H      -6.100950      0.146407      8.862031
  H      -6.364431      0.714343      7.215627
  H      -4.225630     -2.874297      5.739082
86
Coordinates from ORCA-job orca E -6451.535451041414
  N      -2.510953      1.732885      5.571029
  Mo     -3.972390      2.550161      6.574267
  N      -4.605034      1.433763      8.075298
  C      -3.825037      1.416801      9.318229
  C      -2.374186      1.777901      9.008560
  N      -2.320291      2.888967      8.010304
  C      -1.076354      2.833727      7.177906
  C      -1.174592      1.707972      6.146049
  C      -2.532785      4.225696      8.634176
  C      -3.057204      5.206933      7.591631
  N      -4.081446      4.544344      6.777018
  H      -0.396605      1.870055      5.376698
  H      -0.964680      0.721306      6.606016
  H      -1.005784      3.795213      6.651923
  H      -0.187901      2.717815      7.822152
  H      -3.485270      6.083578      8.115101
  H      -2.230608      5.587606      6.963055
  H      -3.287401      4.086293      9.421089
  H      -1.602410      4.587685      9.105657
  H      -3.837829      0.416960      9.781148
  H      -4.258329      2.120192     10.056723
  H      -1.892280      0.906916      8.546008
  H      -1.808607      2.053249      9.915909
  C      -4.497399     -4.087972      0.317453
  C      -3.894257     -2.953475      1.116153
  O      -2.679149     -2.770036      1.116034
  C      -4.808537     -2.074318      1.906781
  C      -6.210587     -2.191729      1.850948
  C      -6.997828     -1.324975      2.615896
  C      -6.400182     -0.371691      3.419223
  F      -7.219240      0.425428      4.154454
  C      -4.988345     -0.207988      3.522323
  C      -4.330427      0.727581      4.372504
  O      -4.982893      1.589817      5.123477
  C      -2.828258      0.748282      4.544858
  C      -4.229819     -1.108073      2.728756
  C      -3.581171      9.915277     -0.214016
  C      -3.092133      8.955977      0.847570
  O      -1.912257      8.626306      0.907174
  C      -4.087820      8.412795      1.827591
  C      -5.437582      8.807287      1.828627
  C      -6.322740      8.281503      2.763242
  C      -5.853879      7.361281      3.694858
  F      -6.756741      6.876463      4.581228
  C      -4.517926      6.927809      3.732710
  C      -3.934584      5.922670      4.691402
  O      -2.793287      5.514887      4.513910
  C      -4.771777      5.428914      5.875308
  C      -3.656779      7.479862      2.774074
  C      -6.201958     -5.776273      3.481777
  C      -5.364163     -4.768010      4.239124
  O      -4.142189     -4.756680      4.128836
  C      -6.065876     -3.792042      5.128979
  C      -7.465453     -3.772749      5.257791
  C      -8.083944     -2.845131      6.088146
  C      -7.297175     -1.932897      6.781924
  F      -7.941691     -1.062849      7.598186
  C      -5.896925     -1.905624      6.687932
  C      -4.996086     -0.922408      7.375890
  O      -3.792601     -1.149567      7.458153
  C      -5.590498      0.388445      7.908879
  C      -5.308069     -2.862916      5.847354
  H      -3.702217     -4.595950     -0.238483
  H      -4.984328     -4.806860      0.993207
  H      -5.264467     -3.724593     -0.382163
  H      -6.690037     -2.936928      1.217659
  H      -8.086879     -1.385074      2.605215
  H      -2.315453      0.973023      3.586838
  H      -2.471263     -0.254693      4.858021
  H      -3.141124     -1.062378      2.747646
  H      -4.020264     10.814635      0.244340
  H      -4.366689      9.449679     -0.828562
  H      -2.739174     10.204508     -0.851456
  H      -5.806138      9.529123      1.099708
  H      -7.374142      8.568942      2.784024
  H      -5.169947      6.320731      6.402799
  H      -5.655201      4.918330      5.453550
  H      -2.613482      7.161109      2.774551
  H      -6.804719     -6.386093      4.171472
  H      -5.540133     -6.428315      2.901910
  H      -6.902077     -5.264437      2.804064
  H      -8.083034     -4.481407      4.706545
  H      -9.166623     -2.814840      6.211382
  H      -6.114386      0.158007      8.857628
  H      -6.369633      0.723785      7.209524
  H      -4.222239     -2.867792      5.746807
86
Coordinates from ORCA-job orca E -6451.535482910484
  N      -2.521708      1.732366      5.595739
  Mo     -3.980966      2.552892      6.599298
  N      -4.612359      1.435458      8.098738
  C      -3.831787      1.417015      9.341377
  C      -2.380714      1.777212      9.031679
  N      -2.325782      2.886812      8.032025
  C      -1.081154      2.826999      7.201064
  C      -1.184515      1.702826      6.167246
  C      -2.536565      4.224446      8.654472
  C      -3.058416      5.205888      7.610993
  N      -4.089609      4.547950      6.800496
  H      -0.408458      1.864694      5.395865
  H      -0.975318      0.715115      6.625239
  H      -1.002860      3.788854      6.676863
  H      -0.194939      2.704265      7.847053
  H      -3.479828      6.086051      8.134042
  H      -2.231384      5.580460      6.979075
  H      -3.292435      4.087235      9.440647
  H      -1.606422      4.585645      9.127056
  H      -3.845517      0.416592      9.802869
  H      -4.264649      2.120019     10.080341
  H      -1.898965      0.905189      8.571079
  H      -1.815116      2.054108      9.938575
  C      -4.531429     -4.023092      0.272653
  C      -3.921712     -2.906423      1.091260
  O      -2.705664     -2.729298      1.093200
  C      -4.831473     -2.035409      1.895767
  C      -6.233883     -2.149548      1.841658
  C      -7.017770     -1.290384      2.618361
  C      -6.416364     -0.347439      3.430914
  F      -7.231835      0.442877      4.177472
  C      -5.004144     -0.186861      3.532252
  C      -4.343540      0.739877      4.390094
  O      -4.993754      1.598765      5.146966
  C      -2.841296      0.757394      4.561303
  C      -4.248775     -1.079337      2.726948
  C      -3.579894      9.820402     -0.266247
  C      -3.090701      8.879133      0.811306
  O      -1.912562      8.543526      0.871287
  C      -4.084745      8.359788      1.805990
  C      -5.430298      8.768021      1.810338
  C      -6.314224      8.266093      2.759141
  C      -5.848066      7.355166      3.701139
  F      -6.749744      6.894547      4.601530
  C      -4.516495      6.907762      3.735642
  C      -3.936548      5.909857      4.704705
  O      -2.797917      5.494190      4.528867
  C      -4.773313      5.434423      5.895919
  C      -3.656357      7.436782      2.763288
  C      -6.152579     -5.751510      3.454687
  C      -5.324470     -4.739772      4.217963
  O      -4.102919     -4.714994      4.106033
  C      -6.034177     -3.778446      5.117400
  C      -7.433578     -3.774657      5.249127
  C      -8.059927     -2.860428      6.088489
  C      -7.280876     -1.946101      6.788168
  F      -7.932098     -1.089392      7.613296
  C      -5.881140     -1.904253      6.692046
  C      -4.989034     -0.919573      7.388729
  O      -3.783667     -1.137830      7.469158
  C      -5.592242      0.384447      7.928610
  C      -5.284177     -2.848185      5.842250
  H      -3.737225     -4.534014     -0.281983
  H      -5.035936     -4.744113      0.932916
  H      -5.285819     -3.640575     -0.430652
  H      -6.716153     -2.886457      1.200885
  H      -8.106908     -1.348821      2.609646
  H      -2.329474      0.991609      3.604939
  H      -2.484594     -0.249013      4.863509
  H      -3.159973     -1.035430      2.742931
  H      -4.009209     10.732030      0.176791
  H      -4.373172      9.348302     -0.865598
  H      -2.740309     10.090653     -0.915077
  H      -5.796297      9.482201      1.072678
  H      -7.362274      8.565127      2.782986
  H      -5.156966      6.335160      6.419200
  H      -5.665622      4.932307      5.483275
  H      -2.616438      7.107194      2.761230
  H      -6.741070     -6.377533      4.142286
  H      -5.484832     -6.387229      2.863647
  H      -6.865332     -5.243865      2.787232
  H      -8.044852     -4.484953      4.693060
  H      -9.142595     -2.842129      6.213970
  H      -6.112017      0.146126      8.877583
  H      -6.375325      0.718539      7.233349
  H      -4.198605     -2.841612      5.739335
86
Coordinates from ORCA-job orca E -6451.535508473056
  N      -2.533565      1.732026      5.612466
  Mo     -3.990302      2.555089      6.616846
  N      -4.619597      1.436383      8.116329
  C      -3.837654      1.418882      9.358477
  C      -2.386359      1.778543      9.047958
  N      -2.331304      2.886796      8.046571
  C      -1.087245      2.823873      7.214763
  C      -1.194984      1.699914      6.180220
  C      -2.540969      4.225453      8.667304
  C      -3.061577      5.205974      7.622475
  N      -4.098808      4.551256      6.816685
  H      -0.421079      1.860400      5.406482
  H      -0.986286      0.712042      6.637833
  H      -1.005060      3.785961      6.691691
  H      -0.201585      2.696938      7.860720
  H      -3.477402      6.089372      8.144751
  H      -2.234529      5.575154      6.987450
  H      -3.297569      4.090345      9.453193
  H      -1.610837      4.587027      9.139711
  H      -3.851446      0.418734      9.820427
  H      -4.269791      2.122590     10.097101
  H      -1.904866      0.905642      8.588964
  H      -1.820672      2.057162      9.954257
  C      -4.565918     -3.979447      0.244617
  C      -3.950470     -2.873270      1.073705
  O      -2.734289     -2.697581      1.071605
  C      -4.855660     -2.009471      1.890996
  C      -6.258286     -2.124758      1.843738
  C      -7.038856     -1.272627      2.631523
  C      -6.433764     -0.334857      3.447222
  F      -7.245941      0.448115      4.204964
  C      -5.021151     -0.173120      3.541708
  C      -4.357655      0.748039      4.403152
  O      -5.005522      1.605968      5.163525
  C      -2.855273      0.763048      4.572774
  C      -4.269164     -1.058970      2.726031
  C      -3.572577      9.753918     -0.301361
  C      -3.086629      8.820964      0.784965
  O      -1.910703      8.477757      0.845074
  C      -4.080232      8.322518      1.790840
  C      -5.421231      8.745358      1.799237
  C      -6.304397      8.263202      2.759025
  C      -5.842056      7.356953      3.707563
  F      -6.743125      6.915861      4.618365
  C      -4.515393      6.895513      3.738319
  C      -3.939034      5.901728      4.714496
  O      -2.803012      5.478993      4.539485
  C      -4.777347      5.438312      5.909160
  C      -3.655786      7.405329      2.755431
  C      -6.103968     -5.736202      3.433900
  C      -5.284175     -4.724540      4.206227
  O      -4.062155     -4.694724      4.101814
  C      -6.002471     -3.769495      5.105701
  C      -7.402482     -3.772325      5.230693
  C      -8.036611     -2.865726      6.072627
  C      -7.264407     -1.952200      6.780870
  F      -7.922437     -1.102492      7.607950
  C      -5.864450     -1.903901      6.691445
  C      -4.980468     -0.919774      7.398433
  O      -3.774787     -1.134310      7.485848
  C      -5.592012      0.378147      7.943964
  C      -5.259598     -2.840275      5.838984
  H      -3.773546     -4.493936     -0.309286
  H      -5.082369     -4.699995      0.895864
  H      -5.312044     -3.584096     -0.460537
  H      -6.743253     -2.857100      1.199853
  H      -8.127915     -1.332812      2.628765
  H      -2.344719      1.003218      3.617191
  H      -2.499054     -0.245558      4.867891
  H      -3.180256     -1.014187      2.736377
  H      -3.989644     10.675345      0.133058
  H      -4.374368      9.282724     -0.889934
  H      -2.734258     10.007702     -0.958386
  H      -5.783971      9.455644      1.056245
  H      -7.348858      8.574128      2.786598
  H      -5.151598      6.345440      6.428701
  H      -5.675326      4.942007      5.502106
  H      -2.619416      7.064755      2.750857
  H      -6.687771     -6.371947      4.116659
  H      -5.430469     -6.362199      2.839080
  H      -6.820242     -5.229322      2.769787
  H      -8.008038     -4.482611      4.668371
  H      -9.119842     -2.853023      6.193692
  H      -6.106927      0.132333      8.893659
  H      -6.379407      0.709287      7.252300
  H      -4.173586     -2.829295      5.741480
86
Coordinates from ORCA-job orca E -6451.535529067061
  N      -2.545149      1.733250      5.624964
  Mo     -3.999472      2.555759      6.631028
  N      -4.625010      1.435269      8.131929
  C      -3.841358      1.421222      9.373379
  C      -2.390517      1.781899      9.061037
  N      -2.337988      2.889410      8.058382
  C      -1.095981      2.827023      7.223560
  C      -1.205311      1.701779      6.190018
  C      -2.548714      4.228616      8.677645
  C      -3.070204      5.207313      7.631429
  N      -4.110355      4.552709      6.829630
  H      -0.433254      1.860890      5.414323
  H      -0.995994      0.714674      6.648772
  H      -1.015813      3.789044      6.700227
  H      -0.208756      2.700822      7.867570
  H      -3.483678      6.092579      8.152699
  H      -2.243579      5.573727      6.994440
  H      -3.305101      4.094032      9.463787
  H      -1.618722      4.592214      9.148827
  H      -3.853712      0.422265      9.837814
  H      -4.273047      2.126433     10.110820
  H      -1.908620      0.909105      8.602343
  H      -1.824599      2.062265      9.966641
  C      -4.597904     -3.940425      0.216764
  C      -3.976708     -2.846431      1.058544
  O      -2.760265     -2.673391      1.054427
  C      -4.877702     -1.988128      1.886276
  C      -6.280648     -2.101307      1.841976
  C      -7.058039     -1.253440      2.637570
  C      -6.449377     -0.321639      3.457281
  F      -7.258960      0.458091      4.221080
  C      -5.036143     -0.162314      3.549221
  C      -4.370094      0.753420      4.414279
  O      -5.016068      1.610700      5.177258
  C      -2.867668      0.766665      4.582880
  C      -4.287561     -1.044101      2.726235
  C      -3.558658      9.699333     -0.327720
  C      -3.078467      8.769767      0.764146
  O      -1.906619      8.412284      0.820720
  C      -4.073046      8.290219      1.778153
  C      -5.409190      8.728300      1.790162
  C      -6.292588      8.262951      2.758022
  C      -5.835754      7.358122      3.710781
  F      -6.737436      6.932870      4.628620
  C      -4.514293      6.882711      3.738750
  C      -3.942801      5.890953      4.720186
  O      -2.809392      5.460802      4.546678
  C      -4.784235      5.437689      5.916622
  C      -3.654218      7.375767      2.747769
  C      -6.061630     -5.719332      3.413764
  C      -5.248871     -4.708331      4.194363
  O      -4.027175     -4.668138      4.089969
  C      -5.974524     -3.764005      5.099444
  C      -7.374442     -3.777554      5.224479
  C      -8.014662     -2.881546      6.073222
  C      -7.248692     -1.967326      6.787295
  F      -7.912342     -1.128463      7.620981
  C      -5.849084     -1.908239      6.697517
  C      -4.971519     -0.922040      7.408945
  O      -3.764995     -1.131243      7.498952
  C      -5.590236      0.370652      7.958868
  C      -5.238067     -2.834922      5.839050
  H      -3.807461     -4.458167     -0.336777
  H      -5.127340     -4.661143      0.857109
  H      -5.334728     -3.529631     -0.489482
  H      -6.768180     -2.828227      1.193923
  H      -8.147161     -1.312219      2.637303
  H      -2.357616      1.009573      3.627762
  H      -2.512020     -0.243010      4.874812
  H      -3.198487     -1.000561      2.733811
  H      -3.959621     10.630438      0.101264
  H      -4.370913      9.234256     -0.906734
  H      -2.721252      9.935566     -0.992386
  H      -5.767675      9.437357      1.043926
  H      -7.333336      8.585834      2.788927
  H      -5.153836      6.349984      6.430700
  H      -5.685060      4.944096      5.512403
  H      -2.621588      7.024052      2.741355
  H      -6.635724     -6.368568      4.092093
  H      -5.384047     -6.331810      2.809584
  H      -6.785825     -5.212000      2.758711
  H      -7.975128     -4.488357      4.657559
  H      -9.097853     -2.877770      6.195236
  H      -6.100001      0.118265      8.909673
  H      -6.381843      0.698393      7.270482
  H      -4.152151     -2.815916      5.741632
86
Coordinates from ORCA-job orca E -6451.535544209145
  N      -2.552386      1.729510      5.633246
  Mo     -4.003908      2.554715      6.638583
  N      -4.629743      1.435671      8.142219
  C      -3.846124      1.426831      9.384006
  C      -2.394558      1.784462      9.070876
  N      -2.340984      2.889890      8.065756
  C      -1.100716      2.825094      7.228583
  C      -1.211986      1.697510      6.197969
  C      -2.550138      4.230900      8.681925
  C      -3.071405      5.207529      7.633499
  N      -4.114059      4.552482      6.835814
  H      -0.440132      1.852865      5.421463
  H      -1.004607      0.711316      6.659449
  H      -1.022439      3.786022      6.703088
  H      -0.211853      2.700501      7.870721
  H      -3.482036      6.095492      8.152500
  H      -2.244687      5.570073      6.994593
  H      -3.306151      4.098810      9.468791
  H      -1.619322      4.595091      9.151041
  H      -3.859907      0.430554      9.854034
  H      -4.276695      2.136704     10.117632
  H      -1.913929      0.910111      8.613779
  H      -1.828717      2.066105      9.976110
  C      -4.620798     -3.916237      0.197431
  C      -3.995654     -2.830883      1.048205
  O      -2.778804     -2.661335      1.044865
  C      -4.893791     -1.976480      1.883191
  C      -6.296940     -2.087906      1.841069
  C      -7.071952     -1.242427      2.641676
  C      -6.460648     -0.314586      3.463853
  F      -7.268457      0.463033      4.231588
  C      -5.046874     -0.157691      3.554204
  C      -4.378481      0.754106      4.421465
  O      -5.022251      1.613079      5.184731
  C      -2.876107      0.762955      4.591079
  C      -4.300973     -1.037297      2.726765
  C      -3.552644      9.672450     -0.340351
  C      -3.077062      8.737322      0.748827
  O      -1.907597      8.371562      0.802439
  C      -4.071001      8.270160      1.769082
  C      -5.403975      8.718082      1.785105
  C      -6.286411      8.262189      2.758269
  C      -5.832368      7.357264      3.712392
  F      -6.733557      6.940632      4.634723
  C      -4.514011      6.873664      3.737641
  C      -3.944512      5.882893      4.721143
  O      -2.812996      5.447927      4.547506
  C      -4.786660      5.435362      5.919586
  C      -3.654776      7.357011      2.741039
  C      -6.027773     -5.708480      3.404429
  C      -5.220804     -4.697454      4.190954
  O      -3.998545     -4.655214      4.094251
  C      -5.953676     -3.758136      5.095665
  C      -7.354187     -3.775041      5.213720
  C      -8.000148     -2.884474      6.063930
  C      -7.239588     -1.972195      6.786186
  F      -7.908859     -1.139074      7.621179
  C      -5.839650     -1.909535      6.703060
  C      -4.967128     -0.923898      7.420806
  O      -3.760204     -1.130095      7.514119
  C      -5.590241      0.367095      7.969717
  C      -5.222878     -2.831104      5.843251
  H      -3.831351     -4.438902     -0.352846
  H      -5.163742     -4.634774      0.828754
  H      -5.347225     -3.492523     -0.512123
  H      -6.786366     -2.811419      1.190560
  H      -8.161144     -1.299948      2.643278
  H      -2.364491      1.004282      3.636491
  H      -2.523555     -0.247503      4.884070
  H      -3.211789     -0.994956      2.732889
  H      -3.940428     10.607954      0.091402
  H      -4.373189      9.217048     -0.915335
  H      -2.716051      9.899546     -1.009230
  H      -5.760657      9.427137      1.037947
  H      -7.324816      8.592394      2.792496
  H      -5.154257      6.350352      6.430217
  H      -5.688783      4.942404      5.517357
  H      -2.624568      6.998263      2.732355
  H      -6.599058     -6.363879      4.079283
  H      -5.346584     -6.314865      2.798135
  H      -6.753839     -5.200771      2.751736
  H      -7.950827     -4.484158      4.640405
  H      -9.083912     -2.883643      6.181054
  H      -6.097759      0.112271      8.921130
  H      -6.383533      0.691532      7.281599
  H      -4.136466     -2.809610      5.751584
86
Coordinates from ORCA-job orca E -6451.535555639596
  N      -2.555658      1.720962      5.641215
  Mo     -4.004560      2.552652      6.642984
  N      -4.635058      1.438546      8.149898
  C      -3.853348      1.435330      9.393080
  C      -2.399878      1.786184      9.080722
  N      -2.341355      2.888062      8.071943
  C      -1.101622      2.816899      7.234460
  C      -1.215646      1.686273      6.208109
  C      -2.546367      4.232083      8.683343
  C      -3.065552      5.206514      7.631716
  N      -4.110833      4.551197      6.837910
  H      -0.442205      1.835703      5.432083
  H      -1.013098      0.700841      6.673344
  H      -1.022750      3.775723      6.705193
  H      -0.212140      2.693296      7.875976
  H      -3.472428      6.098135      8.147263
  H      -2.238093      5.563744      6.990786
  H      -3.302400      4.104658      9.470908
  H      -1.614113      4.595168      9.150435
  H      -3.871587      0.442676      9.870544
  H      -4.282448      2.152095     10.120841
  H      -1.921941      0.908632      8.626894
  H      -1.834565      2.068778      9.985984
  C      -4.638339     -3.896053      0.177969
  C      -4.009460     -2.822178      1.040880
  O      -2.792102     -2.656585      1.039360
  C      -4.905322     -1.970514      1.881175
  C      -6.308664     -2.079195      1.839812
  C      -7.081559     -1.234771      2.643635
  C      -6.467975     -0.310410      3.468055
  F      -7.274065      0.466428      4.238323
  C      -5.053763     -0.156726      3.557932
  C      -4.383183      0.751758      4.426998
  O      -5.024667      1.613638      5.189201
  C      -2.880964      0.753804      4.599718
  C      -4.310148     -1.035648      2.727936
  C      -3.555346      9.656140     -0.349624
  C      -3.079275      8.722544      0.740655
  O      -1.912530      8.347157      0.787038
  C      -4.072018      8.259802      1.763940
  C      -5.404337      8.709954      1.781767
  C      -6.285440      8.256844      2.757308
  C      -5.831371      7.352539      3.711967
  F      -6.731746      6.937964      4.635984
  C      -4.513506      6.867441      3.736180
  C      -3.943603      5.877765      4.720088
  O      -2.812303      5.442094      4.546648
  C      -4.784395      5.432768      5.920782
  C      -3.655540      7.347828      2.736866
  C      -5.999603     -5.697683      3.398880
  C      -5.197772     -4.688898      4.193412
  O      -3.975086     -4.644716      4.103611
  C      -5.937592     -3.752046      5.095184
  C      -7.338904     -3.769387      5.204021
  C      -7.990260     -2.881539      6.053014
  C      -7.234736     -1.971401      6.783141
  F      -7.909302     -1.141183      7.616790
  C      -5.834313     -1.907921      6.708729
  C      -4.966268     -0.922509      7.431633
  O      -3.759733     -1.128331      7.532147
  C      -5.592932      0.368027      7.977522
  C      -5.212076     -2.827029      5.850242
  H      -3.849527     -4.423722     -0.368401
  H      -5.197312     -4.612540      0.797415
  H      -5.351693     -3.456908     -0.535675
  H      -6.799775     -2.799959      1.187415
  H      -8.170861     -1.290312      2.646091
  H      -2.365850      0.991167      3.646122
  H      -2.533634     -0.257566      4.895927
  H      -3.220912     -0.995117      2.733776
  H      -3.933763     10.595934      0.081226
  H      -4.382496      9.204520     -0.918080
  H      -2.721170      9.874959     -1.024294
  H      -5.761528      9.418535      1.034369
  H      -7.323353      8.588588      2.793064
  H      -5.151389      6.348498      6.430174
  H      -5.686891      4.939325      5.519961
  H      -2.625907      6.987412      2.727088
  H      -6.570011     -6.358823      4.068926
  H      -5.315304     -6.298575      2.790619
  H      -6.726059     -5.188030      2.748104
  H      -7.931906     -4.476362      4.624340
  H      -9.074787     -2.881137      6.163122
  H      -6.101115      0.112712      8.928534
  H      -6.385711      0.690024      7.287563
  H      -4.125054     -2.804834      5.765742
86
Coordinates from ORCA-job orca E -6451.535565857061
  N      -2.557836      1.713373      5.648794
  Mo     -4.004956      2.550722      6.647900
  N      -4.639236      1.441863      8.157435
  C      -3.858834      1.442276      9.401340
  C      -2.404108      1.787595      9.089203
  N      -2.341789      2.886261      8.077352
  C      -1.102000      2.808954      7.240549
  C      -1.218573      1.675740      6.217810
  C      -2.543199      4.232675      8.684768
  C      -3.060561      5.205282      7.630562
  N      -4.107778      4.549628      6.839338
  H      -0.443540      1.820421      5.442422
  H      -1.020245      0.690750      6.685813
  H      -1.021120      3.765720      6.707679
  H      -0.212713      2.685736      7.882381
  H      -3.464761      6.099609      8.143382
  H      -2.232681      5.558594      6.987828
  H      -3.299247      4.109192      9.472940
  H      -1.609843      4.594495      9.150588
  H      -3.880772      0.452207      9.884039
  H      -4.286685      2.164080     10.124817
  H      -1.928477      0.907333      8.638219
  H      -1.838716      2.071084      9.994173
  C      -4.653516     -3.875632      0.158809
  C      -4.021153     -2.813927      1.034085
  O      -2.802802     -2.655646      1.038030
  C      -4.914885     -1.964508      1.878852
  C      -6.318487     -2.068960      1.836316
  C      -7.089392     -1.225291      2.642681
  C      -6.473715     -0.305477      3.470651
  F      -7.277870      0.471688      4.242613
  C      -5.059212     -0.155918      3.561578
  C      -4.386903      0.749309      4.432888
  O      -5.026765      1.612503      5.195038
  C      -2.884787      0.746419      4.607552
  C      -4.317479     -1.034435      2.729400
  C      -3.556833      9.644243     -0.356051
  C      -3.080318      8.709988      0.733459
  O      -1.912930      8.336751      0.780767
  C      -4.072414      8.248201      1.757791
  C      -5.405524      8.696086      1.773985
  C      -6.286350      8.243642      2.750011
  C      -5.831242      7.342550      3.707065
  F      -6.731386      6.928602      4.631486
  C      -4.512419      6.859625      3.733050
  C      -3.941881      5.872887      4.719093
  O      -2.810444      5.436996      4.546592
  C      -4.781621      5.430456      5.921521
  C      -3.654797      7.339150      2.732922
  C      -5.977280     -5.685117      3.392327
  C      -5.180552     -4.676064      4.191517
  O      -3.957826     -4.628075      4.105103
  C      -5.925285     -3.745297      5.095582
  C      -7.326745     -3.767351      5.202230
  C      -7.982027     -2.884446      6.053382
  C      -7.230646     -1.974265      6.787652
  F      -7.908821     -1.149288      7.623579
  C      -5.830325     -1.906010      6.715240
  C      -4.966059     -0.919145      7.440468
  O      -3.759392     -1.122845      7.544102
  C      -5.596042      0.370478      7.984806
  C      -5.203988     -2.820703      5.855055
  H      -3.865212     -4.408146     -0.383586
  H      -5.227926     -4.589959      0.766411
  H      -5.353723     -3.422257     -0.559095
  H      -6.811234     -2.786072      1.181072
  H      -8.178862     -1.277661      2.644390
  H      -2.367253      0.981381      3.654715
  H      -2.541073     -0.265762      4.905326
  H      -3.228205     -0.996471      2.735751
  H      -3.935259     10.583573      0.075836
  H      -4.384018      9.193219     -0.924840
  H      -2.722748      9.863784     -1.030625
  H      -5.763667      9.402377      1.024882
  H      -7.324903      8.573535      2.784358
  H      -5.147946      6.346729      6.430164
  H      -5.684343      4.936660      5.521655
  H      -2.624603      6.980294      2.724324
  H      -6.543605     -6.352490      4.059722
  H      -5.290307     -6.279450      2.780674
  H      -6.707180     -5.176465      2.744663
  H      -7.916748     -4.473813      4.618936
  H      -9.066749     -2.887643      6.161637
  H      -6.105368      0.114797      8.935144
  H      -6.388203      0.691174      7.293599
  H      -4.116933     -2.794383      5.772004
86
Coordinates from ORCA-job orca E -6451.535576841972
  N      -2.561640      1.701383      5.659478
  Mo     -4.006004      2.547170      6.655698
  N      -4.645303      1.447083      8.169773
  C      -3.866086      1.452723      9.414020
  C      -2.409830      1.789639      9.101197
  N      -2.342434      2.883220      8.084547
  C      -1.102716      2.796208      7.248667
  C      -1.223610      1.658929      6.231364
  C      -2.538033      4.233144      8.685903
  C      -3.052933      5.202696      7.627772
  N      -4.103084      4.546530      6.840403
  H      -0.446348      1.796438      5.456818
  H      -1.031684      0.674611      6.703319
  H      -1.018131      3.749632      6.710141
  H      -0.213927      2.673273      7.891141
  H      -3.453373      6.100950      8.136450
  H      -2.224798      5.550149      6.982016
  H      -3.293883      4.115890      9.475215
  H      -1.602965      4.593027      9.149663
  H      -3.893426      0.466427      9.904157
  H      -4.291540      2.181879     10.131445
  H      -1.938059      0.905099      8.654659
  H      -1.843550      2.074660     10.005179
  C      -4.678036     -3.846461      0.131529
  C      -4.040184     -2.803608      1.025160
  O      -2.820398     -2.656957      1.037001
  C      -4.930387     -1.957218      1.876531
  C      -6.334362     -2.056259      1.833467
  C      -7.102164     -1.214591      2.644542
  C      -6.483268     -0.301244      3.477294
  F      -7.284190      0.474763      4.253677
  C      -5.068432     -0.156599      3.568321
  C      -4.393542      0.743972      4.442753
  O      -5.031003      1.609045      5.204841
  C      -2.891579      0.734755      4.619013
  C      -4.329523     -1.033795      2.732031
  C      -3.560295      9.627801     -0.365082
  C      -3.082072      8.694973      0.724901
  O      -1.913834      8.324679      0.773064
  C      -4.073340      8.232529      1.749805
  C      -5.407784      8.676286      1.763538
  C      -6.288305      8.223948      2.739867
  C      -5.831266      7.327345      3.700018
  F      -6.730617      6.914312      4.625432
  C      -4.510960      6.847898      3.728123
  C      -3.939576      5.864985      4.716862
  O      -2.808688      5.427474      4.544127
  C      -4.777541      5.426246      5.921877
  C      -3.653802      7.327154      2.727467
  C      -5.940813     -5.664290      3.381580
  C      -5.151880     -4.659645      4.193669
  O      -3.928424     -4.612126      4.120061
  C      -5.904688     -3.734332      5.096637
  C      -7.306878     -3.758348      5.193304
  C      -7.968985     -2.880094      6.044026
  C      -7.223949     -1.972143      6.787338
  F      -7.908257     -1.150909      7.622000
  C      -5.823325     -1.901845      6.724535
  C      -4.965480     -0.915528      7.457726
  O      -3.758840     -1.116468      7.566711
  C      -5.600255      0.373673      7.997885
  C      -5.189936     -2.812348      5.865188
  H      -3.890959     -4.387553     -0.404127
  H      -5.276667     -4.555874      0.720942
  H      -5.356916     -3.371851     -0.593289
  H      -6.829655     -2.768093      1.174411
  H      -8.191796     -1.263266      2.646369
  H      -2.371519      0.966469      3.666823
  H      -2.552464     -0.278477      4.918546
  H      -3.240210     -0.999354      2.738491
  H      -3.940957     10.566233      0.066705
  H      -4.386252      9.175218     -0.934289
  H      -2.726396      9.849096     -1.039302
  H      -5.767427      9.379412      1.012243
  H      -7.327861      8.550735      2.772124
  H      -5.142798      6.343340      6.429655
  H      -5.680578      4.931744      5.523743
  H      -2.622653      6.971060      2.720424
  H      -6.508336     -6.338821      4.040805
  H      -5.248892     -6.251349      2.768591
  H      -6.669430     -5.153427      2.734348
  H      -7.892022     -4.462585      4.602566
  H      -9.054451     -2.884733      6.144352
  H      -6.111368      0.118823      8.947439
  H      -6.391622      0.691393      7.304500
  H      -4.102408     -2.784214      5.789763
86
Coordinates from ORCA-job orca E -6451.535583798583
  N      -2.564793      1.695256      5.663397
  Mo     -4.008429      2.544660      6.659076
  N      -4.648672      1.450111      8.176721
  C      -3.868786      1.458631      9.420460
  C      -2.412282      1.792330      9.105859
  N      -2.344060      2.883166      8.086244
  C      -1.104551      2.791892      7.250284
  C      -1.227052      1.651846      6.236127
  C      -2.537219      4.234985      8.684163
  C      -3.052389      5.201931      7.623816
  N      -4.103409      4.544131      6.838472
  H      -0.449074      1.786314      5.461704
  H      -1.037175      0.668235      6.710233
  H      -1.019031      3.743317      6.708288
  H      -0.215757      2.670243      7.892948
  H      -3.452310      6.101684      8.130193
  H      -2.224850      5.547263      6.976172
  H      -3.292273      4.120835      9.474697
  H      -1.601261      4.594747      9.146149
  H      -3.897878      0.474167      9.914137
  H      -4.292824      2.191096     10.135350
  H      -1.942275      0.905752      8.661578
  H      -1.844728      2.078778     10.008628
  C      -4.693769     -3.828937      0.111437
  C      -4.052177     -2.801330      1.020016
  O      -2.831461     -2.662988      1.037409
  C      -4.939946     -1.956681      1.875583
  C      -6.344207     -2.052498      1.832306
  C      -7.110109     -1.212275      2.646430
  C      -6.489191     -0.302676      3.481778
  F      -7.288167      0.472521      4.260852
  C      -5.074117     -0.160596      3.572558
  C      -4.397989      0.738105      4.448171
  O      -5.034645      1.604076      5.209928
  C      -2.896025      0.727653      4.624221
  C      -4.336884     -1.037195      2.733970
  C      -3.555541      9.626070     -0.365569
  C      -3.078535      8.691617      0.723562
  O      -1.909793      8.323303      0.774032
  C      -4.071039      8.227158      1.746476
  C      -5.405817      8.669701      1.758153
  C      -6.287786      8.216352      2.732804
  C      -5.831384      7.320101      3.693551
  F      -6.731459      6.906939      4.618107
  C      -4.510829      6.841119      3.723034
  C      -3.941169      5.857548      4.711821
  O      -2.810782      5.418597      4.539061
  C      -4.778221      5.422393      5.918788
  C      -3.652319      7.321403      2.724139
  C      -5.919354     -5.652971      3.377123
  C      -5.135204     -4.652914      4.199130
  O      -3.911383     -4.604971      4.132617
  C      -5.892735     -3.731348      5.101965
  C      -7.295179     -3.757948      5.194331
  C      -7.961315     -2.882580      6.044979
  C      -7.220063     -1.974344      6.791671
  F      -7.907866     -1.155368      7.625701
  C      -5.819362     -1.901437      6.732750
  C      -4.965129     -0.913678      7.468204
  O      -3.758826     -1.113720      7.581835
  C      -5.602552      0.375074      8.006582
  C      -5.181885     -2.809790      5.874364
  H      -3.907839     -4.375127     -0.420764
  H      -5.308953     -4.535683      0.686635
  H      -5.357702     -3.338681     -0.616929
  H      -6.841111     -2.760779      1.170667
  H      -8.199835     -1.258816      2.648473
  H      -2.375732      0.957697      3.671761
  H      -2.557803     -0.285589      4.924772
  H      -3.247503     -1.004934      2.740297
  H      -3.939683     10.562565      0.067292
  H      -4.378799      9.173109     -0.938368
  H      -2.720172      9.850766     -1.036823
  H      -5.764787      9.372747      1.006483
  H      -7.327639      8.542281      2.763239
  H      -5.142769      6.340497      6.425269
  H      -5.681483      4.927035      5.522257
  H      -2.620984      6.965852      2.718219
  H      -6.486812     -6.333908      4.029853
  H      -5.224409     -6.233349      2.761246
  H      -6.647970     -5.139591      2.731935
  H      -7.877282     -4.462167      4.600570
  H      -9.047060     -2.889350      6.142106
  H      -6.113925      0.121141      8.956229
  H      -6.394080      0.690786      7.312593
  H      -4.094226     -2.779639      5.802103
86
Coordinates from ORCA-job orca E -6451.535590023951
  N      -2.566173      1.696855      5.660808
  Mo     -4.010465      2.544211      6.659317
  N      -4.648137      1.450226      8.178007
  C      -3.866153      1.457780      9.420520
  C      -2.410567      1.793289      9.103452
  N      -2.345286      2.884633      8.083948
  C      -1.106388      2.795202      7.246768
  C      -1.228179      1.654862      6.232505
  C      -2.539071      4.235927      8.682641
  C      -3.056399      5.202513      7.623162
  N      -4.105969      4.543257      6.837048
  H      -0.450713      1.790573      5.457753
  H      -1.036623      0.671459      6.706297
  H      -1.022353      3.746660      6.704679
  H      -0.217084      2.674695      7.888946
  H      -3.458931      6.100670      8.130390
  H      -2.229886      5.550233      6.975594
  H      -3.293046      4.120958      9.474097
  H      -1.603014      4.596474      9.143805
  H      -3.893462      0.472515      9.912595
  H      -4.289710      2.188724     10.137297
  H      -1.940455      0.907229      8.658270
  H      -1.841397      2.080023     10.005119
  C      -4.698785     -3.826344      0.106452
  C      -4.056068     -2.803780      1.020092
  O      -2.834853     -2.670357      1.041473
  C      -4.942940     -1.959402      1.876834
  C      -6.347330     -2.054871      1.833942
  C      -7.112780     -1.215468      2.649294
  C      -6.491299     -0.306419      3.484817
  F      -7.289913      0.467913      4.265048
  C      -5.076099     -0.164061      3.574708
  C      -4.399830      0.735266      4.449578
  O      -5.036872      1.600772      5.211372
  C      -2.897703      0.727862      4.623167
  C      -4.339276     -1.040595      2.735622
  C      -3.549342      9.630320     -0.362251
  C      -3.073089      8.698078      0.729097
  O      -1.903787      8.331954      0.782646
  C      -4.067699      8.229872      1.748366
  C      -5.403219      8.670017      1.756945
  C      -6.287172      8.214132      2.728772
  C      -5.831527      7.317672      3.689783
  F      -6.733103      6.901941      4.611737
  C      -4.510404      6.840592      3.721730
  C      -3.942051      5.856340      4.710794
  O      -2.813095      5.414357      4.536499
  C      -4.780445      5.420898      5.916649
  C      -3.650025      7.323292      2.725781
  C      -5.915398     -5.650725      3.376388
  C      -5.131991     -4.654926      4.204010
  O      -3.907653     -4.610898      4.143348
  C      -5.890348     -3.732785      5.105599
  C      -7.292906     -3.758870      5.196057
  C      -7.959970     -2.883134      6.045698
  C      -7.219210     -1.974694      6.792646
  F      -7.907599     -1.154827      7.625314
  C      -5.818375     -1.902415      6.735507
  C      -4.964727     -0.914572      7.471777
  O      -3.758667     -1.115000      7.586681
  C      -5.602026      0.374620      8.009337
  C      -5.180039     -2.811408      5.878611
  H      -3.913293     -4.374051     -0.424893
  H      -5.318758     -4.532462      0.677257
  H      -5.358485     -3.331805     -0.622861
  H      -6.844703     -2.761934      1.171399
  H      -8.202511     -1.262000      2.651895
  H      -2.379728      0.958009      3.669414
  H      -2.557056     -0.284678      4.923399
  H      -3.249818     -1.008854      2.741566
  H      -3.940203     10.565063      0.068335
  H      -4.367730      9.173070     -0.938734
  H      -2.712031      9.858743     -1.029806
  H      -5.761359      9.373113      1.004906
  H      -7.327673      8.538200      2.756567
  H      -5.146306      6.338818      6.422607
  H      -5.682840      4.924532      5.519264
  H      -2.618135      6.969332      2.721803
  H      -6.485924     -6.333036      4.025033
  H      -5.219488     -6.229812      2.760371
  H      -6.641365     -5.134168      2.730747
  H      -7.874306     -4.463467      4.601979
  H      -9.045814     -2.889799      6.141705
  H      -6.113177      0.122008      8.959443
  H      -6.393813      0.689681      7.315383
  H      -4.092265     -2.782107      5.807960
86
Coordinates from ORCA-job orca E -6451.535593249594
  N      -2.568543      1.697542      5.655480
  Mo     -4.013309      2.543308      6.655721
  N      -4.648133      1.449989      8.175764
  C      -3.864475      1.457676      9.417482
  C      -2.409699      1.795315      9.098180
  N      -2.347324      2.886365      8.077959
  C      -1.109180      2.798861      7.239531
  C      -1.230153      1.657802      6.225744
  C      -2.542378      4.237439      8.676534
  C      -3.061441      5.203170      7.617199
  N      -4.109462      4.542203      6.830845
  H      -0.453491      1.794207      5.450327
  H      -1.036444      0.675141      6.700235
  H      -1.026818      3.750427      6.697546
  H      -0.219279      2.679462      7.881140
  H      -3.466418      6.100121      8.124730
  H      -2.235503      5.552658      6.969980
  H      -3.295653      4.121947      9.468579
  H      -1.606460      4.599491      9.136841
  H      -3.889473      0.471830      9.908360
  H      -4.287998      2.187217     10.135726
  H      -1.939033      0.909658      8.652762
  H      -1.839478      2.083363      9.998731
  C      -4.703995     -3.833568      0.108324
  C      -4.060292     -2.813605      1.024478
  O      -2.839019     -2.680964      1.045673
  C      -4.946520     -1.967965      1.880642
  C      -6.350954     -2.063596      1.838405
  C      -7.116165     -1.223588      2.653495
  C      -6.494288     -0.313392      3.487444
  F      -7.293017      0.461274      4.267226
  C      -5.078904     -0.170468      3.576202
  C      -4.402412      0.730624      4.448943
  O      -5.039587      1.596765      5.209668
  C      -2.900182      0.726043      4.620372
  C      -4.342503     -1.048158      2.738111
  C      -3.538134      9.651255     -0.350658
  C      -3.064760      8.716019      0.739368
  O      -1.895127      8.351324      0.796102
  C      -4.062573      8.242346      1.752959
  C      -5.398383      8.681645      1.759365
  C      -6.285115      8.220591      2.726289
  C      -5.831860      7.319728      3.684446
  F      -6.736176      6.898450      4.601299
  C      -4.510647      6.843503      3.718336
  C      -3.944312      5.855060      4.704832
  O      -2.814552      5.414861      4.531682
  C      -4.784070      5.418325      5.909161
  C      -3.647439      7.331395      2.727464
  C      -5.912178     -5.655609      3.381256
  C      -5.128701     -4.662529      4.211966
  O      -3.904033     -4.621145      4.154691
  C      -5.887621     -3.737737      5.110497
  C      -7.290262     -3.763097      5.199350
  C      -7.958042     -2.885935      6.047030
  C      -7.217563     -1.976691      6.793301
  F      -7.906425     -1.154986      7.623759
  C      -5.816656     -1.905130      6.737653
  C      -4.963615     -0.916724      7.473940
  O      -3.757578     -1.116937      7.589743
  C      -5.601202      0.373278      8.008981
  C      -5.177649     -2.815447      5.882767
  H      -3.919174     -4.381055     -0.424232
  H      -5.324528     -4.540341      0.677786
  H      -5.363626     -3.337162     -0.619776
  H      -6.848594     -2.770981      1.176415
  H      -8.205872     -1.270537      2.656896
  H      -2.384491      0.955161      3.665072
  H      -2.557395     -0.285564      4.921427
  H      -3.252965     -1.016753      2.743648
  H      -3.934197     10.583260      0.081102
  H      -4.352118      9.193288     -0.932903
  H      -2.698198      9.884580     -1.013197
  H      -5.754548      9.387947      1.009358
  H      -7.325934      8.543834      2.752246
  H      -5.152513      6.335868      6.414031
  H      -5.685074      4.920219      5.510666
  H      -2.615295      6.978160      2.725012
  H      -6.483966     -6.338995      4.027659
  H      -5.215885     -6.233787      2.764784
  H      -6.636899     -5.136758      2.736024
  H      -7.871116     -4.468637      4.605793
  H      -9.043959     -2.892361      6.142200
  H      -6.111964      0.122404      8.959766
  H      -6.393146      0.686682      7.314395
  H      -4.089743     -2.787163      5.813548
86
Coordinates from ORCA-job orca E -6451.535595356178
  N      -2.569676      1.695996      5.657075
  Mo     -4.014206      2.542867      6.656518
  N      -4.649377      1.450497      8.177141
  C      -3.865843      1.458648      9.419160
  C      -2.410808      1.795691      9.099866
  N      -2.347969      2.886013      8.078810
  C      -1.109864      2.797942      7.240403
  C      -1.231155      1.656514      6.227103
  C      -2.542777      4.237498      8.676706
  C      -3.061262      5.202986      7.616770
  N      -4.109200      4.541981      6.830536
  H      -0.454580      1.792296      5.451510
  H      -1.037356      0.674208      6.702367
  H      -1.027295      3.749478      6.698452
  H      -0.219975      2.678238      7.882008
  H      -3.466141      6.100264      8.123796
  H      -2.234818      5.551853      6.969893
  H      -3.296233      4.122606      9.468659
  H      -1.606788      4.599639      9.136838
  H      -3.890988      0.473022      9.910405
  H      -4.289269      2.188587     10.137010
  H      -1.940330      0.909620      8.655053
  H      -1.840710      2.084385     10.000262
  C      -4.709966     -3.828452      0.103335
  C      -4.064889     -2.812249      1.022905
  O      -2.843355     -2.682627      1.046056
  C      -4.950173     -1.967224      1.880667
  C      -6.354664     -2.061596      1.838322
  C      -7.119145     -1.221686      2.654294
  C      -6.496428     -0.312723      3.488926
  F      -7.294751      0.462163      4.268938
  C      -5.080848     -0.171155      3.577818
  C      -4.403725      0.729273      4.450708
  O      -5.040393      1.596328      5.210803
  C      -2.901530      0.723890      4.622535
  C      -4.345329     -1.048998      2.739257
  C      -3.536880      9.649285     -0.352204
  C      -3.063584      8.714916      0.738572
  O      -1.894003      8.349993      0.795441
  C      -4.061650      8.241432      1.751913
  C      -5.397530      8.680677      1.758139
  C      -6.284355      8.219190      2.724729
  C      -5.831353      7.317894      3.682613
  F      -6.736064      6.895506      4.598643
  C      -4.510054      6.842219      3.717083
  C      -3.943404      5.854041      4.703862
  O      -2.814125      5.412944      4.530222
  C      -4.783576      5.417513      5.908013
  C      -3.646685      7.330422      2.726459
  C      -5.904516     -5.652678      3.379789
  C      -5.122609     -4.659936      4.212389
  O      -3.897833     -4.618354      4.157543
  C      -5.883417     -3.736501      5.110822
  C      -7.286088     -3.763382      5.198673
  C      -7.955331     -2.887847      6.046943
  C      -7.216278     -1.978616      6.794649
  F      -7.906546     -1.158588      7.625629
  C      -5.815404     -1.905444      6.739840
  C      -4.963567     -0.916575      7.476691
  O      -3.757610     -1.116663      7.594349
  C      -5.601951      0.373400      8.010506
  C      -5.174929     -2.814340      5.884584
  H      -3.925896     -4.377123     -0.429074
  H      -5.333886     -4.534666      0.669854
  H      -5.366784     -3.327997     -0.624560
  H      -6.852901     -2.767827      1.175512
  H      -8.208884     -1.267773      2.657733
  H      -2.385748      0.952152      3.667058
  H      -2.559233     -0.287750      4.924120
  H      -3.255751     -1.018638      2.744856
  H      -3.933418     10.581520      0.078620
  H      -4.350485      9.190398     -0.934291
  H      -2.696809      9.882350     -1.014674
  H      -5.753571      9.387186      1.008252
  H      -7.325237      8.542297      2.750580
  H      -5.152442      6.335355      6.411997
  H      -5.684486      4.919221      5.509495
  H      -2.614449      6.977437      2.724309
  H      -6.473896     -6.339158      4.025060
  H      -5.207282     -6.227706      2.761417
  H      -6.631067     -5.133688      2.736743
  H      -7.865784     -4.468803      4.603853
  H      -9.041293     -2.895602      6.141521
  H      -6.112879      0.122843      8.961320
  H      -6.393519      0.686201      7.315209
  H      -4.086997     -2.784797      5.815976
86
Coordinates from ORCA-job orca E -6451.535596573224
  N      -2.570350      1.695182      5.656325
  Mo     -4.014751      2.542663      6.655159
  N      -4.649831      1.450738      8.175998
  C      -3.866325      1.458963      9.418073
  C      -2.411238      1.795826      9.098797
  N      -2.348268      2.885766      8.077415
  C      -1.110182      2.797587      7.239075
  C      -1.231643      1.656177      6.225920
  C      -2.543097      4.237329      8.675248
  C      -3.061216      5.203010      7.615228
  N      -4.108714      4.541930      6.828657
  H      -0.455347      1.791936      5.450044
  H      -1.037310      0.674066      6.701438
  H      -1.027517      3.749287      6.697403
  H      -0.220286      2.677540      7.880607
  H      -3.466195      6.100235      8.122215
  H      -2.234359      5.551959      6.968861
  H      -3.296688      4.122421      9.467055
  H      -1.607100      4.599403      9.135423
  H      -3.891326      0.473263      9.909179
  H      -4.289830      2.188840     10.135864
  H      -1.940767      0.909630      8.654225
  H      -1.841280      2.084960      9.999123
  C      -4.713016     -3.829701      0.103368
  C      -4.067382     -2.814191      1.023304
  O      -2.845736     -2.685856      1.047220
  C      -4.952289     -1.968820      1.881136
  C      -6.356791     -2.062642      1.838960
  C      -7.120823     -1.222302      2.654943
  C      -6.497666     -0.313447      3.489348
  F      -7.295663      0.461871      4.269305
  C      -5.082039     -0.172370      3.577966
  C      -4.404574      0.728198      4.450440
  O      -5.041008      1.595712      5.210232
  C      -2.902321      0.722627      4.622244
  C      -4.347016     -1.050713      2.739559
  C      -3.534541      9.656047     -0.348763
  C      -3.061363      8.721286      0.741709
  O      -1.891245      8.358286      0.800011
  C      -4.060218      8.245346      1.753036
  C      -5.396813      8.682548      1.757776
  C      -6.284374      8.218279      2.722283
  C      -5.831585      7.316293      3.679570
  F      -6.737254      6.890857      4.593268
  C      -4.509548      6.842848      3.715748
  C      -3.942547      5.854557      4.702306
  O      -2.812884      5.414361      4.529174
  C      -4.783165      5.417024      5.905769
  C      -3.645383      7.333753      2.727091
  C      -5.901258     -5.654516      3.382110
  C      -5.120227     -4.661247      4.214978
  O      -3.895409     -4.619835      4.161633
  C      -5.882031     -3.737669      5.112461
  C      -7.284745     -3.764879      5.199657
  C      -7.954586     -2.889242      6.047381
  C      -7.216171     -1.979579      6.795177
  F      -7.907029     -1.159447      7.625608
  C      -5.815305     -1.906056      6.740997
  C      -4.963915     -0.916655      7.477452
  O      -3.757969     -1.116659      7.595931
  C      -5.602556      0.373748      8.009681
  C      -5.174208     -2.815151      5.886400
  H      -3.929316     -4.378143     -0.429794
  H      -5.336612     -4.536252      0.669867
  H      -5.370370     -3.328556     -0.623544
  H      -6.855371     -2.768923      1.176462
  H      -8.210567     -1.268102      2.658652
  H      -2.386739      0.950375      3.666524
  H      -2.559954     -0.288861      4.924224
  H      -3.257441     -1.020836      2.745111
  H      -3.933711     10.587054      0.082239
  H      -4.346176      9.196001     -0.932681
  H      -2.693778      9.891426     -1.009541
  H      -5.752724      9.389652      1.008399
  H      -7.325798      8.539741      2.747010
  H      -5.153180      6.334595      6.409426
  H      -5.683447      4.918191      5.506596
  H      -2.612555      6.982490      2.726171
  H      -6.468641     -6.342594      4.027448
  H      -5.203560     -6.227986      2.762814
  H      -6.629285     -5.136127      2.740330
  H      -7.863976     -4.470455      4.604599
  H      -9.040594     -2.897183      6.141388
  H      -6.113984      0.123995      8.960446
  H      -6.393530      0.686118      7.313532
  H      -4.086269     -2.785282      5.818209
86
Coordinates from ORCA-job orca E -6451.535597635688
  N      -2.571724      1.693930      5.656434
  Mo     -4.015679      2.542388      6.654803
  N      -4.650484      1.451206      8.176104
  C      -3.866856      1.459733      9.418071
  C      -2.411788      1.796215      9.098547
  N      -2.348727      2.885615      8.076654
  C      -1.110772      2.796818      7.238204
  C      -1.232788      1.655154      6.225502
  C      -2.543211      4.237476      8.674076
  C      -3.060956      5.203103      7.613770
  N      -4.108227      4.541875      6.827130
  H      -0.456871      1.790592      5.449180
  H      -1.038155      0.673219      6.701294
  H      -1.027884      3.748418      6.696348
  H      -0.220802      2.676583      7.879589
  H      -3.465772      6.100537      8.120488
  H      -2.233824      5.551831      6.967577
  H      -3.296846      4.122885      9.465882
  H      -1.607078      4.599336      9.134150
  H      -3.891838      0.474113      9.909352
  H      -4.290320      2.189832     10.135624
  H      -1.941490      0.909740      8.654347
  H      -1.841786      2.085814      9.998698
  C      -4.717374     -3.829010      0.102280
  C      -4.071075     -2.815771      1.024203
  O      -2.849244     -2.689334      1.049482
  C      -4.955573     -1.970246      1.882328
  C      -6.360117     -2.063321      1.840206
  C      -7.123650     -1.222752      2.656404
  C      -6.500025     -0.314294      3.490887
  F      -7.297560      0.461413      4.270935
  C      -5.084348     -0.173824      3.579319
  C      -4.406440      0.726768      4.451437
  O      -5.042437      1.594860      5.211049
  C      -2.904116      0.720928      4.622886
  C      -4.349797     -1.052528      2.740856
  C      -3.532064      9.661309     -0.346086
  C      -3.059013      8.726149      0.744116
  O      -1.888389      8.365011      0.803839
  C      -4.058662      8.247720      1.753466
  C      -5.395970      8.682812      1.756525
  C      -6.284343      8.216049      2.719051
  C      -5.831701      7.313802      3.676117
  F      -6.738204      6.885879      4.587815
  C      -4.508965      6.842392      3.713975
  C      -3.941939      5.854025      4.700407
  O      -2.811990      5.414410      4.527776
  C      -4.782740      5.416320      5.903696
  C      -3.643970      7.335721      2.727204
  C      -5.895971     -5.654363      3.382484
  C      -5.116077     -4.661208      4.216618
  O      -3.891186     -4.620108      4.165314
  C      -5.879121     -3.737839      5.113284
  C      -7.281910     -3.765414      5.199347
  C      -7.952616     -2.890050      6.046685
  C      -7.215102     -1.980224      6.795146
  F      -7.906759     -1.160334      7.625171
  C      -5.814223     -1.906291      6.742074
  C      -4.963640     -0.916546      7.478886
  O      -3.757694     -1.116186      7.598282
  C      -5.603028      0.373943      8.009997
  C      -5.172216     -2.815214      5.887936
  H      -3.934016     -4.377127     -0.431720
  H      -5.341637     -4.536116      0.667385
  H      -5.374284     -3.325871     -0.623645
  H      -6.859099     -2.769372      1.177759
  H      -8.213422     -1.268062      2.660231
  H      -2.388761      0.948088      3.666900
  H      -2.561725     -0.290407      4.925326
  H      -3.260209     -1.023127      2.746352
  H      -3.933923     10.591044      0.085142
  H      -4.341710      9.200186     -0.931928
  H      -2.690593      9.899063     -1.005121
  H      -5.751755      9.390261      1.007413
  H      -7.326325      8.535817      2.742475
  H      -5.153554      6.333895      6.406825
  H      -5.682568      4.916914      5.504258
  H      -2.610583      6.986079      2.727538
  H      -6.461619     -6.344357      4.027358
  H      -5.197667     -6.225980      2.762161
  H      -6.625304     -5.136367      2.741938
  H      -7.860499     -4.471047      4.603725
  H      -9.038711     -2.898240      6.139776
  H      -6.114977      0.124641      8.960598
  H      -6.393547      0.685762      7.313119
  H      -4.084235     -2.785028      5.820593
86
Coordinates from ORCA-job orca E -6451.535597852331
  N      -2.572687      1.694009      5.655804
  Mo     -4.016443      2.542510      6.654237
  N      -4.650560      1.451158      8.175574
  C      -3.866701      1.459700      9.417333
  C      -2.411805      1.796459      9.097567
  N      -2.349125      2.885881      8.075708
  C      -1.111332      2.797193      7.237005
  C      -1.233533      1.655520      6.224355
  C      -2.543622      4.237706      8.673215
  C      -3.061366      5.203426      7.613018
  N      -4.108337      4.542093      6.826178
  H      -0.458023      1.791111      5.447653
  H      -1.038498      0.673593      6.699982
  H      -1.028588      3.748795      6.695122
  H      -0.221221      2.677029      7.878192
  H      -3.466303      6.100735      8.119866
  H      -2.234253      5.552457      6.966945
  H      -3.297255      4.122968      9.464998
  H      -1.607482      4.599460      9.133341
  H      -3.891413      0.474006      9.908484
  H      -4.290231      2.189644     10.135003
  H      -1.941408      0.910076      8.653307
  H      -1.841746      2.086168      9.997650
  C      -4.718956     -3.829573      0.102520
  C      -4.072505     -2.816782      1.024775
  O      -2.850632     -2.690722      1.050323
  C      -4.956941     -1.971115      1.882826
  C      -6.361493     -2.064275      1.840991
  C      -7.124907     -1.223706      2.657246
  C      -6.501208     -0.315098      3.491510
  F      -7.298549      0.460627      4.271716
  C      -5.085551     -0.174483      3.579640
  C      -4.407568      0.726310      4.451490
  O      -5.043469      1.594477      5.211189
  C      -2.905191      0.720831      4.622428
  C      -4.351051     -1.053223      2.741118
  C      -3.529782      9.665671     -0.343664
  C      -3.057036      8.729999      0.746251
  O      -1.886142      8.369933      0.806963
  C      -4.057322      8.249869      1.754174
  C      -5.395044      8.683673      1.756020
  C      -6.284065      8.215422      2.717228
  C      -5.831612      7.313066      3.674265
  F      -6.738658      6.883850      4.584790
  C      -4.508481      6.842780      3.713207
  C      -3.941746      5.854215      4.699496
  O      -2.811649      5.414799      4.527189
  C      -4.782827      5.416201      5.902476
  C      -3.642858      7.337565      2.727716
  C      -5.894436     -5.656041      3.383865
  C      -5.114891     -4.662752      4.218183
  O      -3.889984     -4.621716      4.167403
  C      -5.878279     -3.739161      5.114292
  C      -7.281089     -3.766822      5.200111
  C      -7.951975     -2.891161      6.046992
  C      -7.214714     -1.980929      6.795182
  F      -7.906591     -1.160647      7.624647
  C      -5.813814     -1.906883      6.742333
  C      -4.963402     -0.916768      7.478800
  O      -3.757403     -1.116094      7.598172
  C      -5.603035      0.373719      8.009708
  C      -5.171623     -2.816155      5.888692
  H      -3.935703     -4.376609     -0.432741
  H      -5.341946     -4.537701      0.667762
  H      -5.377150     -3.326411     -0.622195
  H      -6.860568     -2.770507      1.178815
  H      -8.214677     -1.269083      2.661290
  H      -2.390139      0.948044      3.666298
  H      -2.562400     -0.290337      4.924934
  H      -3.261470     -1.023717      2.746444
  H      -3.933321     10.594517      0.087887
  H      -4.338122      9.204128     -0.930975
  H      -2.687756      9.905017     -1.001408
  H      -5.750662      9.391283      1.006990
  H      -7.326386      8.534133      2.739689
  H      -5.154243      6.333659      6.405425
  H      -5.682240      4.916367      5.502666
  H      -2.609166      6.988831      2.728887
  H      -6.458959     -6.346790      4.028951
  H      -5.196023     -6.226925      2.762993
  H      -6.624682     -5.138598      2.743959
  H      -7.859538     -4.472789      4.604750
  H      -9.038091     -2.899358      6.139852
  H      -6.115017      0.124573      8.960315
  H      -6.393549      0.685312      7.312748
  H      -4.083635     -2.785921      5.821546
